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

C26H32N4O2 — CID 122510270

IUPAC2-amino-8-N-(3-methylphenyl)-4-N-(2-methylpropyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide
SMILESCCCN(CC(C)C)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(C)c3)cc2N=C(N)C1
InChIInChI=1S/C26H32N4O2/c1-5-11-30(16-17(2)3)26(32)21-13-19-9-10-20(14-23(19)29-24(27)15-21)25(31)28-22-8-6-7-18(4)12-22/h6-10,12-14,17H,5,11,15-16H2,1-4H3,(H2,27,29)(H,28,31)
InChIKeyVVZMYFOONXLYFJ-UHFFFAOYSA-N
MW432.57 g/mol
LogP4.92
Rot. Bonds7

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

2-amino-8-N-(3-methylphenyl)-4-N-(2-methylpropyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide (PubChem CID 122510270) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 2-amino-8-N-(3-methylphenyl)-4-N-(2-methylpropyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide.

Molecular Properties

Compound Name2-amino-8-N-(3-methylphenyl)-4-N-(2-methylpropyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide
PubChem CID122510270
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name2-amino-8-N-(3-methylphenyl)-4-N-(2-methylpropyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide
SMILESCCCN(CC(C)C)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(C)c3)cc2N=C(N)C1
InChIInChI=1S/C26H32N4O2/c1-5-11-30(16-17(2)3)26(32)21-13-19-9-10-20(14-23(19)29-24(27)15-21)25(31)28-22-8-6-7-18(4)12-22/h6-10,12-14,17H,5,11,15-16H2,1-4H3,(H2,27,29)(H,28,31)
InChIKeyVVZMYFOONXLYFJ-UHFFFAOYSA-N
XLogP4.92
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 54.92
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-(2-methylpropyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide?
The IUPAC name of 2-amino-8-N-(3-methylphenyl)-4-N-(2-methylpropyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide (CID 122510270) is 2-amino-8-N-(3-methylphenyl)-4-N-(2-methylpropyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide.
What is the SMILES notation for 2-amino-8-N-(3-methylphenyl)-4-N-(2-methylpropyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide?
The canonical SMILES for 2-amino-8-N-(3-methylphenyl)-4-N-(2-methylpropyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide is CCCN(CC(C)C)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-(2-methylpropyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide?
The InChIKey is VVZMYFOONXLYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-5-11-30(16-17(2)3)26(32)21-13-19-9-10-20(14-23(19)29-24(27)15-21)25(31)28-22-8-6-7-18(4)12-22/h6-10,12-14,17H,5,11,15-16H2,1-4H3,(H2,27,29)(H,28,31).
What are the key properties of 2-amino-8-N-(3-methylphenyl)-4-N-(2-methylpropyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide?
2-amino-8-N-(3-methylphenyl)-4-N-(2-methylpropyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide has a molecular weight of 432.57 g/mol, XLogP of 4.92, 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-(2-methylpropyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide is sourced from PubChem (CID 122510270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).