propan-2-yl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate

C25H31N3O4 — CID 18759812

IUPACpropan-2-yl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate
SMILESCc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)NCC(=O)OC(C)C
InChIInChI=1S/C25H31N3O4/c1-17(2)32-23(29)16-27-25(31)26-15-21-12-11-20(14-18(21)3)24(30)28-13-7-6-9-19-8-4-5-10-22(19)28/h4-5,8,10-12,14,17H,6-7,9,13,15-16H2,1-3H3,(H2,26,27,31)
InChIKeyGBXWSNKCBOEVJB-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.73
Rot. Bonds6

About propan-2-yl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate

propan-2-yl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate (PubChem CID 18759812) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is propan-2-yl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate
PubChem CID18759812
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Namepropan-2-yl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate
SMILESCc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)NCC(=O)OC(C)C
InChIInChI=1S/C25H31N3O4/c1-17(2)32-23(29)16-27-25(31)26-15-21-12-11-20(14-18(21)3)24(30)28-13-7-6-9-19-8-4-5-10-22(19)28/h4-5,8,10-12,14,17H,6-7,9,13,15-16H2,1-3H3,(H2,26,27,31)
InChIKeyGBXWSNKCBOEVJB-UHFFFAOYSA-N
XLogP3.73
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze propan-2-yl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate with MolForge

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Related Compounds

Fedovapagon
CID 10298385
1-(4-[N-(2-Dimethylamino-2-oxoethylcarbamoyl)aminomethyl]-3-methylbenzoyl)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 6918573
(15R,22R)-15,18,18-trimethyl-14-oxa-9,17,21,31-tetrazapentacyclo[31.2.2.122,31.02,7.025,30]octatriaconta-1(35),2,4,6,25,27,29,33,36-nonaene-8,13,20,38-tetrone
CID 9831746
(2S,4R)-4-hydroxy-2-N,2-N-dimethyl-1-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]pyrrolidine-1,2-dicarboxamide
CID 10162731
(2S,4R)-4-methoxy-2-N,2-N-dimethyl-1-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]pyrrolidine-1,2-dicarboxamide
CID 10206789
5-(N-methyl-N-ethoxycarbonylmethylamino)-1-[4-(2-methylbenzoylamino)benzoyl]-2,3,4,5-tetrahydro-1H-benzazepine
CID 10743970
1-(4-[N-(2-Ethoxy-2-oxoethylcarbamoyl)aminomethyl]-3-methylbenzoyl)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 15896091
1-(4-[N-(Carboxymethylcarbamoyl)aminomethyl]-3-methylbenzoyl)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 15896092
1-(4-[N-(2-Methoxy-2-oxoethylcarbamoyl)aminomethyl]-3-methylbenzoyl)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 15896094
1-(4-[N-(2-Amino-2-oxoethylcarbamoyl)aminomethyl]-3-methylbenzoyl)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 18759802
1-[[2-Methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea
CID 18759808
1-(4-[N-(2-tert-butyloxy-2-oxoethylcarbamoyl)aminomethyl]-3-methylbenzoyl)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 18759822

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate?
The IUPAC name of propan-2-yl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate (CID 18759812) is propan-2-yl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate.
What is the SMILES notation for propan-2-yl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate?
The canonical SMILES for propan-2-yl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate is Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)NCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate?
The InChIKey is GBXWSNKCBOEVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-17(2)32-23(29)16-27-25(31)26-15-21-12-11-20(14-18(21)3)24(30)28-13-7-6-9-19-8-4-5-10-22(19)28/h4-5,8,10-12,14,17H,6-7,9,13,15-16H2,1-3H3,(H2,26,27,31).
What are the key properties of propan-2-yl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate?
propan-2-yl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate has a molecular weight of 437.54 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate is sourced from PubChem (CID 18759812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).