4-benzhydryl-N-butyl-1,4-diazepane-1-carboxamide

C23H31N3O — CID 45277090

IUPAC4-benzhydryl-N-butyl-1,4-diazepane-1-carboxamide
SMILESCCCCNC(=O)N1CCCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C23H31N3O/c1-2-3-15-24-23(27)26-17-10-16-25(18-19-26)22(20-11-6-4-7-12-20)21-13-8-5-9-14-21/h4-9,11-14,22H,2-3,10,15-19H2,1H3,(H,24,27)
InChIKeyFFHUYSBLLHFVAT-UHFFFAOYSA-N
MW365.52 g/mol
LogP4.29
Rot. Bonds6

About 4-benzhydryl-N-butyl-1,4-diazepane-1-carboxamide

4-benzhydryl-N-butyl-1,4-diazepane-1-carboxamide (PubChem CID 45277090) has the molecular formula C23H31N3O and a molecular weight of 365.52 g/mol. Its IUPAC name is 4-benzhydryl-N-butyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-benzhydryl-N-butyl-1,4-diazepane-1-carboxamide
PubChem CID45277090
Molecular FormulaC23H31N3O
Molecular Weight365.52 g/mol
Exact Mass365.25
IUPAC Name4-benzhydryl-N-butyl-1,4-diazepane-1-carboxamide
SMILESCCCCNC(=O)N1CCCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C23H31N3O/c1-2-3-15-24-23(27)26-17-10-16-25(18-19-26)22(20-11-6-4-7-12-20)21-13-8-5-9-14-21/h4-9,11-14,22H,2-3,10,15-19H2,1H3,(H,24,27)
InChIKeyFFHUYSBLLHFVAT-UHFFFAOYSA-N
XLogP4.29
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-benzhydryl-N-butyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-benzhydryl-N-butyl-1,4-diazepane-1-carboxamide (CID 45277090) is 4-benzhydryl-N-butyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-benzhydryl-N-butyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-benzhydryl-N-butyl-1,4-diazepane-1-carboxamide is CCCCNC(=O)N1CCCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-benzhydryl-N-butyl-1,4-diazepane-1-carboxamide?
The InChIKey is FFHUYSBLLHFVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O/c1-2-3-15-24-23(27)26-17-10-16-25(18-19-26)22(20-11-6-4-7-12-20)21-13-8-5-9-14-21/h4-9,11-14,22H,2-3,10,15-19H2,1H3,(H,24,27).
What are the key properties of 4-benzhydryl-N-butyl-1,4-diazepane-1-carboxamide?
4-benzhydryl-N-butyl-1,4-diazepane-1-carboxamide has a molecular weight of 365.52 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydryl-N-butyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 45277090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).