7-(6-aminohexyl)-1-benzhydryl-4-(1-phenylpropyl)-3H-1,4-benzodiazepine-2,5-dione

C37H41N3O2 — CID 67817144

IUPAC7-(6-aminohexyl)-1-benzhydryl-4-(1-phenylpropyl)-3H-1,4-benzodiazepine-2,5-dione
SMILESCCC(c1ccccc1)N1CC(=O)N(C(c2ccccc2)c2ccccc2)c2ccc(CCCCCCN)cc2C1=O
InChIInChI=1S/C37H41N3O2/c1-2-33(29-17-9-5-10-18-29)39-27-35(41)40(36(30-19-11-6-12-20-30)31-21-13-7-14-22-31)34-24-23-28(26-32(34)37(39)42)16-8-3-4-15-25-38/h5-7,9-14,17-24,26,33,36H,2-4,8,15-16,25,27,38H2,1H3
InChIKeyNWHKICLESGQQEY-UHFFFAOYSA-N
MW559.75 g/mol
LogP7.48
Rot. Bonds12

About 7-(6-aminohexyl)-1-benzhydryl-4-(1-phenylpropyl)-3H-1,4-benzodiazepine-2,5-dione

7-(6-aminohexyl)-1-benzhydryl-4-(1-phenylpropyl)-3H-1,4-benzodiazepine-2,5-dione (PubChem CID 67817144) has the molecular formula C37H41N3O2 and a molecular weight of 559.75 g/mol. Its IUPAC name is 7-(6-aminohexyl)-1-benzhydryl-4-(1-phenylpropyl)-3H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name7-(6-aminohexyl)-1-benzhydryl-4-(1-phenylpropyl)-3H-1,4-benzodiazepine-2,5-dione
PubChem CID67817144
Molecular FormulaC37H41N3O2
Molecular Weight559.75 g/mol
Exact Mass559.32
IUPAC Name7-(6-aminohexyl)-1-benzhydryl-4-(1-phenylpropyl)-3H-1,4-benzodiazepine-2,5-dione
SMILESCCC(c1ccccc1)N1CC(=O)N(C(c2ccccc2)c2ccccc2)c2ccc(CCCCCCN)cc2C1=O
InChIInChI=1S/C37H41N3O2/c1-2-33(29-17-9-5-10-18-29)39-27-35(41)40(36(30-19-11-6-12-20-30)31-21-13-7-14-22-31)34-24-23-28(26-32(34)37(39)42)16-8-3-4-15-25-38/h5-7,9-14,17-24,26,33,36H,2-4,8,15-16,25,27,38H2,1H3
InChIKeyNWHKICLESGQQEY-UHFFFAOYSA-N
XLogP7.48
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.75
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(6-aminohexyl)-1-benzhydryl-4-(1-phenylpropyl)-3H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 7-(6-aminohexyl)-1-benzhydryl-4-(1-phenylpropyl)-3H-1,4-benzodiazepine-2,5-dione (CID 67817144) is 7-(6-aminohexyl)-1-benzhydryl-4-(1-phenylpropyl)-3H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 7-(6-aminohexyl)-1-benzhydryl-4-(1-phenylpropyl)-3H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 7-(6-aminohexyl)-1-benzhydryl-4-(1-phenylpropyl)-3H-1,4-benzodiazepine-2,5-dione is CCC(c1ccccc1)N1CC(=O)N(C(c2ccccc2)c2ccccc2)c2ccc(CCCCCCN)cc2C1=O.
What is the InChIKey of 7-(6-aminohexyl)-1-benzhydryl-4-(1-phenylpropyl)-3H-1,4-benzodiazepine-2,5-dione?
The InChIKey is NWHKICLESGQQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N3O2/c1-2-33(29-17-9-5-10-18-29)39-27-35(41)40(36(30-19-11-6-12-20-30)31-21-13-7-14-22-31)34-24-23-28(26-32(34)37(39)42)16-8-3-4-15-25-38/h5-7,9-14,17-24,26,33,36H,2-4,8,15-16,25,27,38H2,1H3.
What are the key properties of 7-(6-aminohexyl)-1-benzhydryl-4-(1-phenylpropyl)-3H-1,4-benzodiazepine-2,5-dione?
7-(6-aminohexyl)-1-benzhydryl-4-(1-phenylpropyl)-3H-1,4-benzodiazepine-2,5-dione has a molecular weight of 559.75 g/mol, XLogP of 7.48, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-aminohexyl)-1-benzhydryl-4-(1-phenylpropyl)-3H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 67817144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).