2-methyl-N-(2-methylpropyl)-1-[(2-phenylphenyl)methyl]azepane-2-carboxamide

C25H34N2O — CID 46947971

IUPAC2-methyl-N-(2-methylpropyl)-1-[(2-phenylphenyl)methyl]azepane-2-carboxamide
SMILESCC(C)CNC(=O)C1(C)CCCCCN1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C25H34N2O/c1-20(2)18-26-24(28)25(3)16-10-5-11-17-27(25)19-22-14-8-9-15-23(22)21-12-6-4-7-13-21/h4,6-9,12-15,20H,5,10-11,16-19H2,1-3H3,(H,26,28)
InChIKeyBSXSYEBGGCGWMO-UHFFFAOYSA-N
MW378.56 g/mol
LogP5.26
Rot. Bonds6

About 2-methyl-N-(2-methylpropyl)-1-[(2-phenylphenyl)methyl]azepane-2-carboxamide

2-methyl-N-(2-methylpropyl)-1-[(2-phenylphenyl)methyl]azepane-2-carboxamide (PubChem CID 46947971) has the molecular formula C25H34N2O and a molecular weight of 378.56 g/mol. Its IUPAC name is 2-methyl-N-(2-methylpropyl)-1-[(2-phenylphenyl)methyl]azepane-2-carboxamide.

Molecular Properties

Compound Name2-methyl-N-(2-methylpropyl)-1-[(2-phenylphenyl)methyl]azepane-2-carboxamide
PubChem CID46947971
Molecular FormulaC25H34N2O
Molecular Weight378.56 g/mol
Exact Mass378.27
IUPAC Name2-methyl-N-(2-methylpropyl)-1-[(2-phenylphenyl)methyl]azepane-2-carboxamide
SMILESCC(C)CNC(=O)C1(C)CCCCCN1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C25H34N2O/c1-20(2)18-26-24(28)25(3)16-10-5-11-17-27(25)19-22-14-8-9-15-23(22)21-12-6-4-7-13-21/h4,6-9,12-15,20H,5,10-11,16-19H2,1-3H3,(H,26,28)
InChIKeyBSXSYEBGGCGWMO-UHFFFAOYSA-N
XLogP5.26
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-methylpropyl)-1-[(2-phenylphenyl)methyl]azepane-2-carboxamide?
The IUPAC name of 2-methyl-N-(2-methylpropyl)-1-[(2-phenylphenyl)methyl]azepane-2-carboxamide (CID 46947971) is 2-methyl-N-(2-methylpropyl)-1-[(2-phenylphenyl)methyl]azepane-2-carboxamide.
What is the SMILES notation for 2-methyl-N-(2-methylpropyl)-1-[(2-phenylphenyl)methyl]azepane-2-carboxamide?
The canonical SMILES for 2-methyl-N-(2-methylpropyl)-1-[(2-phenylphenyl)methyl]azepane-2-carboxamide is CC(C)CNC(=O)C1(C)CCCCCN1Cc1ccccc1-c1ccccc1.
What is the InChIKey of 2-methyl-N-(2-methylpropyl)-1-[(2-phenylphenyl)methyl]azepane-2-carboxamide?
The InChIKey is BSXSYEBGGCGWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O/c1-20(2)18-26-24(28)25(3)16-10-5-11-17-27(25)19-22-14-8-9-15-23(22)21-12-6-4-7-13-21/h4,6-9,12-15,20H,5,10-11,16-19H2,1-3H3,(H,26,28).
What are the key properties of 2-methyl-N-(2-methylpropyl)-1-[(2-phenylphenyl)methyl]azepane-2-carboxamide?
2-methyl-N-(2-methylpropyl)-1-[(2-phenylphenyl)methyl]azepane-2-carboxamide has a molecular weight of 378.56 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-methylpropyl)-1-[(2-phenylphenyl)methyl]azepane-2-carboxamide is sourced from PubChem (CID 46947971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).