2-amino-4-N-butyl-4-N-(2-hydroxyethyl)-8-N-(3-methylphenyl)-3H-1-benzazepine-4,8-dicarboxamide

C25H30N4O3 — CID 122510261

IUPAC2-amino-4-N-butyl-4-N-(2-hydroxyethyl)-8-N-(3-methylphenyl)-3H-1-benzazepine-4,8-dicarboxamide
SMILESCCCCN(CCO)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(C)c3)cc2N=C(N)C1
InChIInChI=1S/C25H30N4O3/c1-3-4-10-29(11-12-30)25(32)20-14-18-8-9-19(15-22(18)28-23(26)16-20)24(31)27-21-7-5-6-17(2)13-21/h5-9,13-15,30H,3-4,10-12,16H2,1-2H3,(H2,26,28)(H,27,31)
InChIKeySASPRZQDQSVUHZ-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.64
Rot. Bonds8

About 2-amino-4-N-butyl-4-N-(2-hydroxyethyl)-8-N-(3-methylphenyl)-3H-1-benzazepine-4,8-dicarboxamide

2-amino-4-N-butyl-4-N-(2-hydroxyethyl)-8-N-(3-methylphenyl)-3H-1-benzazepine-4,8-dicarboxamide (PubChem CID 122510261) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-amino-4-N-butyl-4-N-(2-hydroxyethyl)-8-N-(3-methylphenyl)-3H-1-benzazepine-4,8-dicarboxamide.

Molecular Properties

Compound Name2-amino-4-N-butyl-4-N-(2-hydroxyethyl)-8-N-(3-methylphenyl)-3H-1-benzazepine-4,8-dicarboxamide
PubChem CID122510261
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name2-amino-4-N-butyl-4-N-(2-hydroxyethyl)-8-N-(3-methylphenyl)-3H-1-benzazepine-4,8-dicarboxamide
SMILESCCCCN(CCO)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(C)c3)cc2N=C(N)C1
InChIInChI=1S/C25H30N4O3/c1-3-4-10-29(11-12-30)25(32)20-14-18-8-9-19(15-22(18)28-23(26)16-20)24(31)27-21-7-5-6-17(2)13-21/h5-9,13-15,30H,3-4,10-12,16H2,1-2H3,(H2,26,28)(H,27,31)
InChIKeySASPRZQDQSVUHZ-UHFFFAOYSA-N
XLogP3.64
TPSA108.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-amino-4-N-butyl-4-N-(2-hydroxyethyl)-8-N-(3-methylphenyl)-3H-1-benzazepine-4,8-dicarboxamide 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 2-amino-4-N-butyl-4-N-(2-hydroxyethyl)-8-N-(3-methylphenyl)-3H-1-benzazepine-4,8-dicarboxamide?
The IUPAC name of 2-amino-4-N-butyl-4-N-(2-hydroxyethyl)-8-N-(3-methylphenyl)-3H-1-benzazepine-4,8-dicarboxamide (CID 122510261) is 2-amino-4-N-butyl-4-N-(2-hydroxyethyl)-8-N-(3-methylphenyl)-3H-1-benzazepine-4,8-dicarboxamide.
What is the SMILES notation for 2-amino-4-N-butyl-4-N-(2-hydroxyethyl)-8-N-(3-methylphenyl)-3H-1-benzazepine-4,8-dicarboxamide?
The canonical SMILES for 2-amino-4-N-butyl-4-N-(2-hydroxyethyl)-8-N-(3-methylphenyl)-3H-1-benzazepine-4,8-dicarboxamide is CCCCN(CCO)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(C)c3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-4-N-butyl-4-N-(2-hydroxyethyl)-8-N-(3-methylphenyl)-3H-1-benzazepine-4,8-dicarboxamide?
The InChIKey is SASPRZQDQSVUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-3-4-10-29(11-12-30)25(32)20-14-18-8-9-19(15-22(18)28-23(26)16-20)24(31)27-21-7-5-6-17(2)13-21/h5-9,13-15,30H,3-4,10-12,16H2,1-2H3,(H2,26,28)(H,27,31).
What are the key properties of 2-amino-4-N-butyl-4-N-(2-hydroxyethyl)-8-N-(3-methylphenyl)-3H-1-benzazepine-4,8-dicarboxamide?
2-amino-4-N-butyl-4-N-(2-hydroxyethyl)-8-N-(3-methylphenyl)-3H-1-benzazepine-4,8-dicarboxamide has a molecular weight of 434.54 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-N-butyl-4-N-(2-hydroxyethyl)-8-N-(3-methylphenyl)-3H-1-benzazepine-4,8-dicarboxamide is sourced from PubChem (CID 122510261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).