4-butyl-N-naphthalen-2-ylazepane-1-carboxamide

C21H28N2O — CID 23381450

IUPAC4-butyl-N-naphthalen-2-ylazepane-1-carboxamide
SMILESCCCCC1CCCN(C(=O)Nc2ccc3ccccc3c2)CC1
InChIInChI=1S/C21H28N2O/c1-2-3-7-17-8-6-14-23(15-13-17)21(24)22-20-12-11-18-9-4-5-10-19(18)16-20/h4-5,9-12,16-17H,2-3,6-8,13-15H2,1H3,(H,22,24)
InChIKeyGBKLFMRRBQIHMN-UHFFFAOYSA-N
MW324.47 g/mol
LogP5.66
Rot. Bonds4

About 4-butyl-N-naphthalen-2-ylazepane-1-carboxamide

4-butyl-N-naphthalen-2-ylazepane-1-carboxamide (PubChem CID 23381450) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is 4-butyl-N-naphthalen-2-ylazepane-1-carboxamide.

Molecular Properties

Compound Name4-butyl-N-naphthalen-2-ylazepane-1-carboxamide
PubChem CID23381450
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name4-butyl-N-naphthalen-2-ylazepane-1-carboxamide
SMILESCCCCC1CCCN(C(=O)Nc2ccc3ccccc3c2)CC1
InChIInChI=1S/C21H28N2O/c1-2-3-7-17-8-6-14-23(15-13-17)21(24)22-20-12-11-18-9-4-5-10-19(18)16-20/h4-5,9-12,16-17H,2-3,6-8,13-15H2,1H3,(H,22,24)
InChIKeyGBKLFMRRBQIHMN-UHFFFAOYSA-N
XLogP5.66
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.47
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-naphthalen-2-ylazepane-1-carboxamide?
The IUPAC name of 4-butyl-N-naphthalen-2-ylazepane-1-carboxamide (CID 23381450) is 4-butyl-N-naphthalen-2-ylazepane-1-carboxamide.
What is the SMILES notation for 4-butyl-N-naphthalen-2-ylazepane-1-carboxamide?
The canonical SMILES for 4-butyl-N-naphthalen-2-ylazepane-1-carboxamide is CCCCC1CCCN(C(=O)Nc2ccc3ccccc3c2)CC1.
What is the InChIKey of 4-butyl-N-naphthalen-2-ylazepane-1-carboxamide?
The InChIKey is GBKLFMRRBQIHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O/c1-2-3-7-17-8-6-14-23(15-13-17)21(24)22-20-12-11-18-9-4-5-10-19(18)16-20/h4-5,9-12,16-17H,2-3,6-8,13-15H2,1H3,(H,22,24).
What are the key properties of 4-butyl-N-naphthalen-2-ylazepane-1-carboxamide?
4-butyl-N-naphthalen-2-ylazepane-1-carboxamide has a molecular weight of 324.47 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-naphthalen-2-ylazepane-1-carboxamide is sourced from PubChem (CID 23381450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).