4-(2-propan-2-ylanilino)azepan-2-one

C15H22N2O — CID 63903139

IUPAC4-(2-propan-2-ylanilino)azepan-2-one
SMILESCC(C)c1ccccc1NC1CCCNC(=O)C1
InChIInChI=1S/C15H22N2O/c1-11(2)13-7-3-4-8-14(13)17-12-6-5-9-16-15(18)10-12/h3-4,7-8,11-12,17H,5-6,9-10H2,1-2H3,(H,16,18)
InChIKeyIRKNBUFDZSZBKC-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.89
Rot. Bonds3

About 4-(2-propan-2-ylanilino)azepan-2-one

4-(2-propan-2-ylanilino)azepan-2-one (PubChem CID 63903139) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 4-(2-propan-2-ylanilino)azepan-2-one.

Molecular Properties

Compound Name4-(2-propan-2-ylanilino)azepan-2-one
PubChem CID63903139
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name4-(2-propan-2-ylanilino)azepan-2-one
SMILESCC(C)c1ccccc1NC1CCCNC(=O)C1
InChIInChI=1S/C15H22N2O/c1-11(2)13-7-3-4-8-14(13)17-12-6-5-9-16-15(18)10-12/h3-4,7-8,11-12,17H,5-6,9-10H2,1-2H3,(H,16,18)
InChIKeyIRKNBUFDZSZBKC-UHFFFAOYSA-N
XLogP2.89
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-ethylsulfanylanilino)azepan-2-one
CID 63887912
4-(4-propan-2-ylanilino)azepan-2-one
CID 63904819
N-(2-propan-2-ylphenyl)piperidin-4-amine
CID 61016047
2-propan-2-yl-N-(3-propan-2-ylcyclohexyl)aniline
CID 107447773
4-[(2-methylpyrazol-3-yl)amino]azepan-2-one
CID 63888711
4-[[(1S)-1-thiophen-2-ylethyl]amino]azepan-2-one
CID 81409038
2-propan-2-yl-N-(4-propan-2-ylcyclohexyl)aniline
CID 63419203
4-(2,5-dichloro-4-methylanilino)azepan-2-one
CID 113445818
4-(2,3,4,5,6-pentafluoroanilino)azepan-2-one
CID 115564263
cis-methyl (1R,3S)-3-(2-propan-2-ylanilino)cyclohexane-1-carboxylate
CID 167456642
4-[1-(3-bromophenyl)ethylamino]azepan-2-one
CID 63903898
4-(4-chloro-2-methoxy-5-methylanilino)azepan-2-one
CID 63903695

Frequently Asked Questions

What is the IUPAC name of 4-(2-propan-2-ylanilino)azepan-2-one?
The IUPAC name of 4-(2-propan-2-ylanilino)azepan-2-one (CID 63903139) is 4-(2-propan-2-ylanilino)azepan-2-one.
What is the SMILES notation for 4-(2-propan-2-ylanilino)azepan-2-one?
The canonical SMILES for 4-(2-propan-2-ylanilino)azepan-2-one is CC(C)c1ccccc1NC1CCCNC(=O)C1.
What is the InChIKey of 4-(2-propan-2-ylanilino)azepan-2-one?
The InChIKey is IRKNBUFDZSZBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-11(2)13-7-3-4-8-14(13)17-12-6-5-9-16-15(18)10-12/h3-4,7-8,11-12,17H,5-6,9-10H2,1-2H3,(H,16,18).
What are the key properties of 4-(2-propan-2-ylanilino)azepan-2-one?
4-(2-propan-2-ylanilino)azepan-2-one has a molecular weight of 246.35 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-propan-2-ylanilino)azepan-2-one is sourced from PubChem (CID 63903139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).