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

C27H34N4O2 — CID 122510275

IUPAC2-amino-4-N,4-N-dibutyl-8-N-(3-methylphenyl)-3H-1-benzazepine-4,8-dicarboxamide
SMILESCCCCN(CCCC)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(C)c3)cc2N=C(N)C1
InChIInChI=1S/C27H34N4O2/c1-4-6-13-31(14-7-5-2)27(33)22-16-20-11-12-21(17-24(20)30-25(28)18-22)26(32)29-23-10-8-9-19(3)15-23/h8-12,15-17H,4-7,13-14,18H2,1-3H3,(H2,28,30)(H,29,32)
InChIKeyQNLXDKYSPQPGCO-UHFFFAOYSA-N
MW446.60 g/mol
LogP5.45
Rot. Bonds9

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

2-amino-4-N,4-N-dibutyl-8-N-(3-methylphenyl)-3H-1-benzazepine-4,8-dicarboxamide (PubChem CID 122510275) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 2-amino-4-N,4-N-dibutyl-8-N-(3-methylphenyl)-3H-1-benzazepine-4,8-dicarboxamide.

Molecular Properties

Compound Name2-amino-4-N,4-N-dibutyl-8-N-(3-methylphenyl)-3H-1-benzazepine-4,8-dicarboxamide
PubChem CID122510275
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name2-amino-4-N,4-N-dibutyl-8-N-(3-methylphenyl)-3H-1-benzazepine-4,8-dicarboxamide
SMILESCCCCN(CCCC)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(C)c3)cc2N=C(N)C1
InChIInChI=1S/C27H34N4O2/c1-4-6-13-31(14-7-5-2)27(33)22-16-20-11-12-21(17-24(20)30-25(28)18-22)26(32)29-23-10-8-9-19(3)15-23/h8-12,15-17H,4-7,13-14,18H2,1-3H3,(H2,28,30)(H,29,32)
InChIKeyQNLXDKYSPQPGCO-UHFFFAOYSA-N
XLogP5.45
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.60
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-N,4-N-dibutyl-8-N-(3-methylphenyl)-3H-1-benzazepine-4,8-dicarboxamide?
The IUPAC name of 2-amino-4-N,4-N-dibutyl-8-N-(3-methylphenyl)-3H-1-benzazepine-4,8-dicarboxamide (CID 122510275) is 2-amino-4-N,4-N-dibutyl-8-N-(3-methylphenyl)-3H-1-benzazepine-4,8-dicarboxamide.
What is the SMILES notation for 2-amino-4-N,4-N-dibutyl-8-N-(3-methylphenyl)-3H-1-benzazepine-4,8-dicarboxamide?
The canonical SMILES for 2-amino-4-N,4-N-dibutyl-8-N-(3-methylphenyl)-3H-1-benzazepine-4,8-dicarboxamide is CCCCN(CCCC)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(C)c3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-4-N,4-N-dibutyl-8-N-(3-methylphenyl)-3H-1-benzazepine-4,8-dicarboxamide?
The InChIKey is QNLXDKYSPQPGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-4-6-13-31(14-7-5-2)27(33)22-16-20-11-12-21(17-24(20)30-25(28)18-22)26(32)29-23-10-8-9-19(3)15-23/h8-12,15-17H,4-7,13-14,18H2,1-3H3,(H2,28,30)(H,29,32).
What are the key properties of 2-amino-4-N,4-N-dibutyl-8-N-(3-methylphenyl)-3H-1-benzazepine-4,8-dicarboxamide?
2-amino-4-N,4-N-dibutyl-8-N-(3-methylphenyl)-3H-1-benzazepine-4,8-dicarboxamide has a molecular weight of 446.60 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-N,4-N-dibutyl-8-N-(3-methylphenyl)-3H-1-benzazepine-4,8-dicarboxamide is sourced from PubChem (CID 122510275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).