2-(diethylamino)-N,5-diphenyl-3H-azepine-3-carboxamide

C23H25N3O — CID 13312039

IUPAC2-(diethylamino)-N,5-diphenyl-3H-azepine-3-carboxamide
SMILESCCN(CC)C1=NC=CC(c2ccccc2)=CC1C(=O)Nc1ccccc1
InChIInChI=1S/C23H25N3O/c1-3-26(4-2)22-21(23(27)25-20-13-9-6-10-14-20)17-19(15-16-24-22)18-11-7-5-8-12-18/h5-17,21H,3-4H2,1-2H3,(H,25,27)
InChIKeyKRTKZDCWLXQERU-UHFFFAOYSA-N
MW359.47 g/mol
LogP4.59
Rot. Bonds5

About 2-(diethylamino)-N,5-diphenyl-3H-azepine-3-carboxamide

2-(diethylamino)-N,5-diphenyl-3H-azepine-3-carboxamide (PubChem CID 13312039) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is 2-(diethylamino)-N,5-diphenyl-3H-azepine-3-carboxamide.

Molecular Properties

Compound Name2-(diethylamino)-N,5-diphenyl-3H-azepine-3-carboxamide
PubChem CID13312039
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Name2-(diethylamino)-N,5-diphenyl-3H-azepine-3-carboxamide
SMILESCCN(CC)C1=NC=CC(c2ccccc2)=CC1C(=O)Nc1ccccc1
InChIInChI=1S/C23H25N3O/c1-3-26(4-2)22-21(23(27)25-20-13-9-6-10-14-20)17-19(15-16-24-22)18-11-7-5-8-12-18/h5-17,21H,3-4H2,1-2H3,(H,25,27)
InChIKeyKRTKZDCWLXQERU-UHFFFAOYSA-N
XLogP4.59
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-N,5-diphenyl-3H-azepine-3-carboxamide?
The IUPAC name of 2-(diethylamino)-N,5-diphenyl-3H-azepine-3-carboxamide (CID 13312039) is 2-(diethylamino)-N,5-diphenyl-3H-azepine-3-carboxamide.
What is the SMILES notation for 2-(diethylamino)-N,5-diphenyl-3H-azepine-3-carboxamide?
The canonical SMILES for 2-(diethylamino)-N,5-diphenyl-3H-azepine-3-carboxamide is CCN(CC)C1=NC=CC(c2ccccc2)=CC1C(=O)Nc1ccccc1.
What is the InChIKey of 2-(diethylamino)-N,5-diphenyl-3H-azepine-3-carboxamide?
The InChIKey is KRTKZDCWLXQERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O/c1-3-26(4-2)22-21(23(27)25-20-13-9-6-10-14-20)17-19(15-16-24-22)18-11-7-5-8-12-18/h5-17,21H,3-4H2,1-2H3,(H,25,27).
What are the key properties of 2-(diethylamino)-N,5-diphenyl-3H-azepine-3-carboxamide?
2-(diethylamino)-N,5-diphenyl-3H-azepine-3-carboxamide has a molecular weight of 359.47 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-N,5-diphenyl-3H-azepine-3-carboxamide is sourced from PubChem (CID 13312039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).