benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate

C32H35N3O4 — CID 50943618

IUPACbenzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate
SMILESCCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OCc4ccccc4)cc3)cc2N=C(N)C1
InChIInChI=1S/C32H35N3O4/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/h3-5,7-14,19-20,36H,2,6,15-18,21-22H2,1H3,(H2,33,34)
InChIKeyWVAICTHXDZLGQU-UHFFFAOYSA-N
MW525.65 g/mol
LogP5.04
Rot. Bonds11

About benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate

benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate (PubChem CID 50943618) has the molecular formula C32H35N3O4 and a molecular weight of 525.65 g/mol. Its IUPAC name is benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate
PubChem CID50943618
Molecular FormulaC32H35N3O4
Molecular Weight525.65 g/mol
Exact Mass525.26
IUPAC Namebenzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate
SMILESCCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OCc4ccccc4)cc3)cc2N=C(N)C1
InChIInChI=1S/C32H35N3O4/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/h3-5,7-14,19-20,36H,2,6,15-18,21-22H2,1H3,(H2,33,34)
InChIKeyWVAICTHXDZLGQU-UHFFFAOYSA-N
XLogP5.04
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetic acid;benzyl benzoate
CID 158838903
[ethyl(methyl)amino]methyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate
CID 58228544
3-(dimethylamino)propyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate
CID 50943868
2-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]acetic acid
CID 50943463
2-amino-N,N-dipropyl-8-(4-propylphenyl)-3H-1-benzazepine-4-carboxamide
CID 131968950
2-amino-8-(4-hydroxyphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 51034180
3-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]propanoic acid
CID 90348231
2-amino-N-(3-hydroxypropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide
CID 51033411
2-amino-8-(4-ethylsulfanylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 126712959
2-amino-8-(3-methylsulfinylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 126696191
2-amino-8-(4-formylphenyl)-N-phenylmethoxy-N-propyl-3H-1-benzazepine-4-carboxamide
CID 131969032
2-amino-N-(3-hydroxypropyl)-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide
CID 51034409

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate?
The IUPAC name of benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate (CID 50943618) is benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate.
What is the SMILES notation for benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate?
The canonical SMILES for benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate is CCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OCc4ccccc4)cc3)cc2N=C(N)C1.
What is the InChIKey of benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate?
The InChIKey is WVAICTHXDZLGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O4/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/h3-5,7-14,19-20,36H,2,6,15-18,21-22H2,1H3,(H2,33,34).
What are the key properties of benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate?
benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate has a molecular weight of 525.65 g/mol, XLogP of 5.04, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate is sourced from PubChem (CID 50943618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).