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

C25H30N4O2 — CID 122510240

IUPAC2-amino-8-N-(3-methylphenyl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(C)c3)cc2N=C(N)C1
InChIInChI=1S/C25H30N4O2/c1-4-11-29(12-5-2)25(31)20-14-18-9-10-19(15-22(18)28-23(26)16-20)24(30)27-21-8-6-7-17(3)13-21/h6-10,13-15H,4-5,11-12,16H2,1-3H3,(H2,26,28)(H,27,30)
InChIKeyHSHMQKQWOWFEAI-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.67
Rot. Bonds7

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

2-amino-8-N-(3-methylphenyl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide (PubChem CID 122510240) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-amino-8-N-(3-methylphenyl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide.

Molecular Properties

Compound Name2-amino-8-N-(3-methylphenyl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
PubChem CID122510240
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name2-amino-8-N-(3-methylphenyl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(C)c3)cc2N=C(N)C1
InChIInChI=1S/C25H30N4O2/c1-4-11-29(12-5-2)25(31)20-14-18-9-10-19(15-22(18)28-23(26)16-20)24(30)27-21-8-6-7-17(3)13-21/h6-10,13-15H,4-5,11-12,16H2,1-3H3,(H2,26,28)(H,27,30)
InChIKeyHSHMQKQWOWFEAI-UHFFFAOYSA-N
XLogP4.67
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-N-(3-methylphenyl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide?
The IUPAC name of 2-amino-8-N-(3-methylphenyl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide (CID 122510240) is 2-amino-8-N-(3-methylphenyl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide.
What is the SMILES notation for 2-amino-8-N-(3-methylphenyl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide?
The canonical SMILES for 2-amino-8-N-(3-methylphenyl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(C)c3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-8-N-(3-methylphenyl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide?
The InChIKey is HSHMQKQWOWFEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-4-11-29(12-5-2)25(31)20-14-18-9-10-19(15-22(18)28-23(26)16-20)24(30)27-21-8-6-7-17(3)13-21/h6-10,13-15H,4-5,11-12,16H2,1-3H3,(H2,26,28)(H,27,30).
What are the key properties of 2-amino-8-N-(3-methylphenyl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide?
2-amino-8-N-(3-methylphenyl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide has a molecular weight of 418.54 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-N-(3-methylphenyl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide is sourced from PubChem (CID 122510240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).