2-(azepan-1-yl)-N-(2,4,6-trimethylphenyl)butanamide

C19H30N2O — CID 2827835

IUPAC2-(azepan-1-yl)-N-(2,4,6-trimethylphenyl)butanamide
SMILESCCC(C(=O)Nc1c(C)cc(C)cc1C)N1CCCCCC1
InChIInChI=1S/C19H30N2O/c1-5-17(21-10-8-6-7-9-11-21)19(22)20-18-15(3)12-14(2)13-16(18)4/h12-13,17H,5-11H2,1-4H3,(H,20,22)
InChIKeyPIRAZAGTGLMJDK-UHFFFAOYSA-N
MW302.46 g/mol
LogP4.20
Rot. Bonds4

About 2-(azepan-1-yl)-N-(2,4,6-trimethylphenyl)butanamide

2-(azepan-1-yl)-N-(2,4,6-trimethylphenyl)butanamide (PubChem CID 2827835) has the molecular formula C19H30N2O and a molecular weight of 302.46 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-(2,4,6-trimethylphenyl)butanamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-(2,4,6-trimethylphenyl)butanamide
PubChem CID2827835
Molecular FormulaC19H30N2O
Molecular Weight302.46 g/mol
Exact Mass302.24
IUPAC Name2-(azepan-1-yl)-N-(2,4,6-trimethylphenyl)butanamide
SMILESCCC(C(=O)Nc1c(C)cc(C)cc1C)N1CCCCCC1
InChIInChI=1S/C19H30N2O/c1-5-17(21-10-8-6-7-9-11-21)19(22)20-18-15(3)12-14(2)13-16(18)4/h12-13,17H,5-11H2,1-4H3,(H,20,22)
InChIKeyPIRAZAGTGLMJDK-UHFFFAOYSA-N
XLogP4.20
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-(2,4,6-trimethylphenyl)butanamide?
The IUPAC name of 2-(azepan-1-yl)-N-(2,4,6-trimethylphenyl)butanamide (CID 2827835) is 2-(azepan-1-yl)-N-(2,4,6-trimethylphenyl)butanamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-(2,4,6-trimethylphenyl)butanamide?
The canonical SMILES for 2-(azepan-1-yl)-N-(2,4,6-trimethylphenyl)butanamide is CCC(C(=O)Nc1c(C)cc(C)cc1C)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-N-(2,4,6-trimethylphenyl)butanamide?
The InChIKey is PIRAZAGTGLMJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O/c1-5-17(21-10-8-6-7-9-11-21)19(22)20-18-15(3)12-14(2)13-16(18)4/h12-13,17H,5-11H2,1-4H3,(H,20,22).
What are the key properties of 2-(azepan-1-yl)-N-(2,4,6-trimethylphenyl)butanamide?
2-(azepan-1-yl)-N-(2,4,6-trimethylphenyl)butanamide has a molecular weight of 302.46 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-(2,4,6-trimethylphenyl)butanamide is sourced from PubChem (CID 2827835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).