methyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(2-benzoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)propanoate

C30H36N4O3 — CID 135275672

IUPACmethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(2-benzoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)propanoate
SMILESCCN(N)c1ccc(C(CC(=O)OC)c2ccc3c(c2)CN(C(=O)c2ccccc2)CCC3)c(C)c1N
InChIInChI=1S/C30H36N4O3/c1-4-34(32)27-15-14-25(20(2)29(27)31)26(18-28(35)37-3)23-13-12-21-11-8-16-33(19-24(21)17-23)30(36)22-9-6-5-7-10-22/h5-7,9-10,12-15,17,26H,4,8,11,16,18-19,31-32H2,1-3H3
InChIKeyAMLCBQQJOZOYSJ-UHFFFAOYSA-N
MW500.64 g/mol
LogP4.56
Rot. Bonds7

About methyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(2-benzoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)propanoate

methyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(2-benzoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)propanoate (PubChem CID 135275672) has the molecular formula C30H36N4O3 and a molecular weight of 500.64 g/mol. Its IUPAC name is methyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(2-benzoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(2-benzoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)propanoate
PubChem CID135275672
Molecular FormulaC30H36N4O3
Molecular Weight500.64 g/mol
Exact Mass500.28
IUPAC Namemethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(2-benzoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)propanoate
SMILESCCN(N)c1ccc(C(CC(=O)OC)c2ccc3c(c2)CN(C(=O)c2ccccc2)CCC3)c(C)c1N
InChIInChI=1S/C30H36N4O3/c1-4-34(32)27-15-14-25(20(2)29(27)31)26(18-28(35)37-3)23-13-12-21-11-8-16-33(19-24(21)17-23)30(36)22-9-6-5-7-10-22/h5-7,9-10,12-15,17,26H,4,8,11,16,18-19,31-32H2,1-3H3
InChIKeyAMLCBQQJOZOYSJ-UHFFFAOYSA-N
XLogP4.56
TPSA101.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(2-benzoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(2-benzoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)propanoate?
The IUPAC name of methyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(2-benzoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)propanoate (CID 135275672) is methyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(2-benzoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)propanoate.
What is the SMILES notation for methyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(2-benzoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)propanoate?
The canonical SMILES for methyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(2-benzoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)propanoate is CCN(N)c1ccc(C(CC(=O)OC)c2ccc3c(c2)CN(C(=O)c2ccccc2)CCC3)c(C)c1N.
What is the InChIKey of methyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(2-benzoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)propanoate?
The InChIKey is AMLCBQQJOZOYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O3/c1-4-34(32)27-15-14-25(20(2)29(27)31)26(18-28(35)37-3)23-13-12-21-11-8-16-33(19-24(21)17-23)30(36)22-9-6-5-7-10-22/h5-7,9-10,12-15,17,26H,4,8,11,16,18-19,31-32H2,1-3H3.
What are the key properties of methyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(2-benzoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)propanoate?
methyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(2-benzoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)propanoate has a molecular weight of 500.64 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(2-benzoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)propanoate is sourced from PubChem (CID 135275672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).