N-[3-(azepane-1-carbonyl)phenyl]-2-ethylbutanamide

C19H28N2O2 — CID 974089

IUPACN-[3-(azepane-1-carbonyl)phenyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1cccc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C19H28N2O2/c1-3-15(4-2)18(22)20-17-11-9-10-16(14-17)19(23)21-12-7-5-6-8-13-21/h9-11,14-15H,3-8,12-13H2,1-2H3,(H,20,22)
InChIKeySPNCBPLPRYILNJ-UHFFFAOYSA-N
MW316.44 g/mol
LogP4.08
Rot. Bonds5

About N-[3-(azepane-1-carbonyl)phenyl]-2-ethylbutanamide

N-[3-(azepane-1-carbonyl)phenyl]-2-ethylbutanamide (PubChem CID 974089) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is N-[3-(azepane-1-carbonyl)phenyl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[3-(azepane-1-carbonyl)phenyl]-2-ethylbutanamide
PubChem CID974089
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC NameN-[3-(azepane-1-carbonyl)phenyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1cccc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C19H28N2O2/c1-3-15(4-2)18(22)20-17-11-9-10-16(14-17)19(23)21-12-7-5-6-8-13-21/h9-11,14-15H,3-8,12-13H2,1-2H3,(H,20,22)
InChIKeySPNCBPLPRYILNJ-UHFFFAOYSA-N
XLogP4.08
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3-(azepane-1-carbonyl)phenyl]-2-ethylbutanamide?
The IUPAC name of N-[3-(azepane-1-carbonyl)phenyl]-2-ethylbutanamide (CID 974089) is N-[3-(azepane-1-carbonyl)phenyl]-2-ethylbutanamide.
What is the SMILES notation for N-[3-(azepane-1-carbonyl)phenyl]-2-ethylbutanamide?
The canonical SMILES for N-[3-(azepane-1-carbonyl)phenyl]-2-ethylbutanamide is CCC(CC)C(=O)Nc1cccc(C(=O)N2CCCCCC2)c1.
What is the InChIKey of N-[3-(azepane-1-carbonyl)phenyl]-2-ethylbutanamide?
The InChIKey is SPNCBPLPRYILNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-3-15(4-2)18(22)20-17-11-9-10-16(14-17)19(23)21-12-7-5-6-8-13-21/h9-11,14-15H,3-8,12-13H2,1-2H3,(H,20,22).
What are the key properties of N-[3-(azepane-1-carbonyl)phenyl]-2-ethylbutanamide?
N-[3-(azepane-1-carbonyl)phenyl]-2-ethylbutanamide has a molecular weight of 316.44 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepane-1-carbonyl)phenyl]-2-ethylbutanamide is sourced from PubChem (CID 974089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).