2-amino-8-[4-(1,2-dihydroxyethyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-(2-oxooxolan-3-yl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate;cyclopropylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate;2-methylpropyl 3-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]propanoate

C143H171N15O18 — CID 161448857

IUPAC2-amino-8-[4-(1,2-dihydroxyethyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-(2-oxooxolan-3-yl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate;cyclopropylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate;2-methylpropyl 3-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]propanoate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(O)CO)cc3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C4CCOC4=O)cc3)cc2N=C(N)C1.CCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OCC4CC4)cc3)cc2N=C(N)C1.CCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OCc4ccccc4)cc3)cc2N=C(N)C1.CCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CCC(=O)OCC(C)C)cc3)cc2N=C(N)C1
InChIInChI=1S/C32H35N3O4.C30H39N3O4.C29H35N3O4.C27H31N3O3.C25H31N3O3/c1-2-15-35(16-6-17-36)32(38)28-19-27-14-13-26(20-29(27)34-30(33)21-28)25-11-9-23(10-12-25)18-31(37)39-22-24-7-4-3-5-8-24;1-4-14-33(15-5-16-34)30(36)26-17-25-12-11-24(18-27(25)32-28(31)19-26)23-9-6-22(7-10-23)8-13-29(35)37-20-21(2)3;1-2-12-32(13-3-14-33)29(35)25-16-24-11-10-23(17-26(24)31-27(30)18-25)22-8-6-20(7-9-22)15-28(34)36-19-21-4-5-21;1-3-12-30(13-4-2)26(31)22-15-21-10-9-20(16-24(21)29-25(28)17-22)18-5-7-19(8-6-18)23-11-14-33-27(23)32;1-3-11-28(12-4-2)25(31)21-13-20-10-9-19(14-22(20)27-24(26)15-21)17-5-7-18(8-6-17)23(30)16-29/h3-5,7-14,19-20,36H,2,6,15-18,21-22H2,1H3,(H2,33,34);6-7,9-12,17-18,21,34H,4-5,8,13-16,19-20H2,1-3H3,(H2,31,32);6-11,16-17,21,33H,2-5,12-15,18-19H2,1H3,(H2,30,31);5-10,15-16,23H,3-4,11-14,17H2,1-2H3,(H2,28,29);5-10,13-14,23,29-30H,3-4,11-12,15-16H2,1-2H3,(H2,26,27)
InChIKeyWAGHJZQNAAZXCW-UHFFFAOYSA-N
MW2388.03 g/mol
LogP22.78
Rot. Bonds49

About 2-amino-8-[4-(1,2-dihydroxyethyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-(2-oxooxolan-3-yl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate;cyclopropylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate;2-methylpropyl 3-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]propanoate

2-amino-8-[4-(1,2-dihydroxyethyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-(2-oxooxolan-3-yl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate;cyclopropylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate;2-methylpropyl 3-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]propanoate (PubChem CID 161448857) has the molecular formula C143H171N15O18 and a molecular weight of 2388.03 g/mol. Its IUPAC name is 2-amino-8-[4-(1,2-dihydroxyethyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-(2-oxooxolan-3-yl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate;cyclopropylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate;2-methylpropyl 3-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]propanoate.

Molecular Properties

Compound Name2-amino-8-[4-(1,2-dihydroxyethyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-(2-oxooxolan-3-yl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate;cyclopropylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate;2-methylpropyl 3-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]propanoate
PubChem CID161448857
Molecular FormulaC143H171N15O18
Molecular Weight2388.03 g/mol
Exact Mass2386.29
IUPAC Name2-amino-8-[4-(1,2-dihydroxyethyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-(2-oxooxolan-3-yl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate;cyclopropylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate;2-methylpropyl 3-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]propanoate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(O)CO)cc3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C4CCOC4=O)cc3)cc2N=C(N)C1.CCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OCC4CC4)cc3)cc2N=C(N)C1.CCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OCc4ccccc4)cc3)cc2N=C(N)C1.CCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CCC(=O)OCC(C)C)cc3)cc2N=C(N)C1
InChIInChI=1S/C32H35N3O4.C30H39N3O4.C29H35N3O4.C27H31N3O3.C25H31N3O3/c1-2-15-35(16-6-17-36)32(38)28-19-27-14-13-26(20-29(27)34-30(33)21-28)25-11-9-23(10-12-25)18-31(37)39-22-24-7-4-3-5-8-24;1-4-14-33(15-5-16-34)30(36)26-17-25-12-11-24(18-27(25)32-28(31)19-26)23-9-6-22(7-10-23)8-13-29(35)37-20-21(2)3;1-2-12-32(13-3-14-33)29(35)25-16-24-11-10-23(17-26(24)31-27(30)18-25)22-8-6-20(7-9-22)15-28(34)36-19-21-4-5-21;1-3-12-30(13-4-2)26(31)22-15-21-10-9-20(16-24(21)29-25(28)17-22)18-5-7-19(8-6-18)23-11-14-33-27(23)32;1-3-11-28(12-4-2)25(31)21-13-20-10-9-19(14-22(20)27-24(26)15-21)17-5-7-18(8-6-17)23(30)16-29/h3-5,7-14,19-20,36H,2,6,15-18,21-22H2,1H3,(H2,33,34);6-7,9-12,17-18,21,34H,4-5,8,13-16,19-20H2,1-3H3,(H2,31,32);6-11,16-17,21,33H,2-5,12-15,18-19H2,1H3,(H2,30,31);5-10,15-16,23H,3-4,11-14,17H2,1-2H3,(H2,28,29);5-10,13-14,23,29-30H,3-4,11-12,15-16H2,1-2H3,(H2,26,27)
InChIKeyWAGHJZQNAAZXCW-UHFFFAOYSA-N
XLogP22.78
TPSA499.80 Ų
H-Bond Donors10
H-Bond Acceptors28
Rotatable Bonds49
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002388.03
LogP ≤ 522.78
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-amino-8-[4-(1,2-dihydroxyethyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-(2-oxooxolan-3-yl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate;cyclopropylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate;2-methylpropyl 3-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[4-(1,2-dihydroxyethyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-(2-oxooxolan-3-yl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate;cyclopropylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate;2-methylpropyl 3-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]propanoate?
The IUPAC name of 2-amino-8-[4-(1,2-dihydroxyethyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-(2-oxooxolan-3-yl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate;cyclopropylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate;2-methylpropyl 3-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]propanoate (CID 161448857) is 2-amino-8-[4-(1,2-dihydroxyethyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-(2-oxooxolan-3-yl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate;cyclopropylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate;2-methylpropyl 3-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]propanoate.
What is the SMILES notation for 2-amino-8-[4-(1,2-dihydroxyethyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-(2-oxooxolan-3-yl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate;cyclopropylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate;2-methylpropyl 3-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]propanoate?
The canonical SMILES for 2-amino-8-[4-(1,2-dihydroxyethyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-(2-oxooxolan-3-yl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate;cyclopropylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate;2-methylpropyl 3-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]propanoate is CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(O)CO)cc3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C4CCOC4=O)cc3)cc2N=C(N)C1.CCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OCC4CC4)cc3)cc2N=C(N)C1.CCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OCc4ccccc4)cc3)cc2N=C(N)C1.CCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CCC(=O)OCC(C)C)cc3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-8-[4-(1,2-dihydroxyethyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-(2-oxooxolan-3-yl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate;cyclopropylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate;2-methylpropyl 3-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]propanoate?
The InChIKey is WAGHJZQNAAZXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O4.C30H39N3O4.C29H35N3O4.C27H31N3O3.C25H31N3O3/c1-2-15-35(16-6-17-36)32(38)28-19-27-14-13-26(20-29(27)34-30(33)21-28)25-11-9-23(10-12-25)18-31(37)39-22-24-7-4-3-5-8-24;1-4-14-33(15-5-16-34)30(36)26-17-25-12-11-24(18-27(25)32-28(31)19-26)23-9-6-22(7-10-23)8-13-29(35)37-20-21(2)3;1-2-12-32(13-3-14-33)29(35)25-16-24-11-10-23(17-26(24)31-27(30)18-25)22-8-6-20(7-9-22)15-28(34)36-19-21-4-5-21;1-3-12-30(13-4-2)26(31)22-15-21-10-9-20(16-24(21)29-25(28)17-22)18-5-7-19(8-6-18)23-11-14-33-27(23)32;1-3-11-28(12-4-2)25(31)21-13-20-10-9-19(14-22(20)27-24(26)15-21)17-5-7-18(8-6-17)23(30)16-29/h3-5,7-14,19-20,36H,2,6,15-18,21-22H2,1H3,(H2,33,34);6-7,9-12,17-18,21,34H,4-5,8,13-16,19-20H2,1-3H3,(H2,31,32);6-11,16-17,21,33H,2-5,12-15,18-19H2,1H3,(H2,30,31);5-10,15-16,23H,3-4,11-14,17H2,1-2H3,(H2,28,29);5-10,13-14,23,29-30H,3-4,11-12,15-16H2,1-2H3,(H2,26,27).
What are the key properties of 2-amino-8-[4-(1,2-dihydroxyethyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-(2-oxooxolan-3-yl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate;cyclopropylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate;2-methylpropyl 3-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]propanoate?
2-amino-8-[4-(1,2-dihydroxyethyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-(2-oxooxolan-3-yl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate;cyclopropylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate;2-methylpropyl 3-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]propanoate has a molecular weight of 2388.03 g/mol, XLogP of 22.78, 49 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[4-(1,2-dihydroxyethyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-(2-oxooxolan-3-yl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate;cyclopropylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate;2-methylpropyl 3-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]propanoate is sourced from PubChem (CID 161448857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).