2-amino-4-N-[[4-(aminomethyl)phenyl]methyl]-8-N-(3-methylphenyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide

C30H33N5O2 — CID 122510237

IUPAC2-amino-4-N-[[4-(aminomethyl)phenyl]methyl]-8-N-(3-methylphenyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide
SMILESCCCN(Cc1ccc(CN)cc1)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(C)c3)cc2N=C(N)C1
InChIInChI=1S/C30H33N5O2/c1-3-13-35(19-22-9-7-21(18-31)8-10-22)30(37)25-15-23-11-12-24(16-27(23)34-28(32)17-25)29(36)33-26-6-4-5-20(2)14-26/h4-12,14-16H,3,13,17-19,31H2,1-2H3,(H2,32,34)(H,33,36)
InChIKeyNXLIEOISWQPZLA-UHFFFAOYSA-N
MW495.63 g/mol
LogP4.92
Rot. Bonds8

About 2-amino-4-N-[[4-(aminomethyl)phenyl]methyl]-8-N-(3-methylphenyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide

2-amino-4-N-[[4-(aminomethyl)phenyl]methyl]-8-N-(3-methylphenyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide (PubChem CID 122510237) has the molecular formula C30H33N5O2 and a molecular weight of 495.63 g/mol. Its IUPAC name is 2-amino-4-N-[[4-(aminomethyl)phenyl]methyl]-8-N-(3-methylphenyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide.

Molecular Properties

Compound Name2-amino-4-N-[[4-(aminomethyl)phenyl]methyl]-8-N-(3-methylphenyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide
PubChem CID122510237
Molecular FormulaC30H33N5O2
Molecular Weight495.63 g/mol
Exact Mass495.26
IUPAC Name2-amino-4-N-[[4-(aminomethyl)phenyl]methyl]-8-N-(3-methylphenyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide
SMILESCCCN(Cc1ccc(CN)cc1)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(C)c3)cc2N=C(N)C1
InChIInChI=1S/C30H33N5O2/c1-3-13-35(19-22-9-7-21(18-31)8-10-22)30(37)25-15-23-11-12-24(16-27(23)34-28(32)17-25)29(36)33-26-6-4-5-20(2)14-26/h4-12,14-16H,3,13,17-19,31H2,1-2H3,(H2,32,34)(H,33,36)
InChIKeyNXLIEOISWQPZLA-UHFFFAOYSA-N
XLogP4.92
TPSA113.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-N-[[4-(aminomethyl)phenyl]methyl]-8-N-(3-methylphenyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide?
The IUPAC name of 2-amino-4-N-[[4-(aminomethyl)phenyl]methyl]-8-N-(3-methylphenyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide (CID 122510237) is 2-amino-4-N-[[4-(aminomethyl)phenyl]methyl]-8-N-(3-methylphenyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide.
What is the SMILES notation for 2-amino-4-N-[[4-(aminomethyl)phenyl]methyl]-8-N-(3-methylphenyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide?
The canonical SMILES for 2-amino-4-N-[[4-(aminomethyl)phenyl]methyl]-8-N-(3-methylphenyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide is CCCN(Cc1ccc(CN)cc1)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(C)c3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-4-N-[[4-(aminomethyl)phenyl]methyl]-8-N-(3-methylphenyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide?
The InChIKey is NXLIEOISWQPZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O2/c1-3-13-35(19-22-9-7-21(18-31)8-10-22)30(37)25-15-23-11-12-24(16-27(23)34-28(32)17-25)29(36)33-26-6-4-5-20(2)14-26/h4-12,14-16H,3,13,17-19,31H2,1-2H3,(H2,32,34)(H,33,36).
What are the key properties of 2-amino-4-N-[[4-(aminomethyl)phenyl]methyl]-8-N-(3-methylphenyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide?
2-amino-4-N-[[4-(aminomethyl)phenyl]methyl]-8-N-(3-methylphenyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide has a molecular weight of 495.63 g/mol, XLogP of 4.92, 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-[[4-(aminomethyl)phenyl]methyl]-8-N-(3-methylphenyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide is sourced from PubChem (CID 122510237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).