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

C19H30N2O — CID 3078502

IUPAC4-(azepan-1-yl)-N-(2,4,6-trimethylphenyl)butanamide
SMILESCc1cc(C)c(NC(=O)CCCN2CCCCCC2)c(C)c1
InChIInChI=1S/C19H30N2O/c1-15-13-16(2)19(17(3)14-15)20-18(22)9-8-12-21-10-6-4-5-7-11-21/h13-14H,4-12H2,1-3H3,(H,20,22)
InChIKeyXCVBJRWHZQDSCT-UHFFFAOYSA-N
MW302.46 g/mol
LogP4.21
Rot. Bonds5

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

4-(azepan-1-yl)-N-(2,4,6-trimethylphenyl)butanamide (PubChem CID 3078502) has the molecular formula C19H30N2O and a molecular weight of 302.46 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-(2,4,6-trimethylphenyl)butanamide.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-(2,4,6-trimethylphenyl)butanamide
PubChem CID3078502
Molecular FormulaC19H30N2O
Molecular Weight302.46 g/mol
Exact Mass302.24
IUPAC Name4-(azepan-1-yl)-N-(2,4,6-trimethylphenyl)butanamide
SMILESCc1cc(C)c(NC(=O)CCCN2CCCCCC2)c(C)c1
InChIInChI=1S/C19H30N2O/c1-15-13-16(2)19(17(3)14-15)20-18(22)9-8-12-21-10-6-4-5-7-11-21/h13-14H,4-12H2,1-3H3,(H,20,22)
InChIKeyXCVBJRWHZQDSCT-UHFFFAOYSA-N
XLogP4.21
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-piperidin-1-yl-N-(2,4,6-trimethylphenyl)propanamide
CID 683819
2-[2-(azepan-1-yl)ethylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 134064400
3-(4-methylpiperazin-1-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 110858181
4-bromo-N-(2,4,6-trimethylphenyl)butanamide
CID 18423533
3-(4-methylpiperidin-1-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 109014565
N-(2-chloro-6-methylphenyl)-4-pyrrolidin-1-ylbutanamide;hydrochloride
CID 24836116
N-(3,5-dimethylphenyl)-3-piperidin-1-ylpropanamide
CID 771509
3-methyl-N-phenyl-5-(4-pyrrolidin-1-ylbutanoylamino)benzamide
CID 71054516
4-pentyl-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
CID 113110801
N-(2-chloro-4,6-dimethylphenyl)-3-morpholin-4-ylpropanamide
CID 110688490
N,N'-bis(2,4,6-trimethylphenyl)propanediamide
CID 746178
3-pyrrol-1-yl-N-(2,4,6-trimethylphenyl)propanamide
CID 46261847

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-(2,4,6-trimethylphenyl)butanamide?
The IUPAC name of 4-(azepan-1-yl)-N-(2,4,6-trimethylphenyl)butanamide (CID 3078502) is 4-(azepan-1-yl)-N-(2,4,6-trimethylphenyl)butanamide.
What is the SMILES notation for 4-(azepan-1-yl)-N-(2,4,6-trimethylphenyl)butanamide?
The canonical SMILES for 4-(azepan-1-yl)-N-(2,4,6-trimethylphenyl)butanamide is Cc1cc(C)c(NC(=O)CCCN2CCCCCC2)c(C)c1.
What is the InChIKey of 4-(azepan-1-yl)-N-(2,4,6-trimethylphenyl)butanamide?
The InChIKey is XCVBJRWHZQDSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O/c1-15-13-16(2)19(17(3)14-15)20-18(22)9-8-12-21-10-6-4-5-7-11-21/h13-14H,4-12H2,1-3H3,(H,20,22).
What are the key properties of 4-(azepan-1-yl)-N-(2,4,6-trimethylphenyl)butanamide?
4-(azepan-1-yl)-N-(2,4,6-trimethylphenyl)butanamide has a molecular weight of 302.46 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-(2,4,6-trimethylphenyl)butanamide is sourced from PubChem (CID 3078502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).