3-(3-butan-2-yloxyanilino)azepan-2-one

C16H24N2O2 — CID 61494916

IUPAC3-(3-butan-2-yloxyanilino)azepan-2-one
SMILESCCC(C)Oc1cccc(NC2CCCCNC2=O)c1
InChIInChI=1S/C16H24N2O2/c1-3-12(2)20-14-8-6-7-13(11-14)18-15-9-4-5-10-17-16(15)19/h6-8,11-12,15,18H,3-5,9-10H2,1-2H3,(H,17,19)
InChIKeyNPLQNOYSKATQLH-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.94
Rot. Bonds5

About 3-(3-butan-2-yloxyanilino)azepan-2-one

3-(3-butan-2-yloxyanilino)azepan-2-one (PubChem CID 61494916) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-(3-butan-2-yloxyanilino)azepan-2-one.

Molecular Properties

Compound Name3-(3-butan-2-yloxyanilino)azepan-2-one
PubChem CID61494916
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name3-(3-butan-2-yloxyanilino)azepan-2-one
SMILESCCC(C)Oc1cccc(NC2CCCCNC2=O)c1
InChIInChI=1S/C16H24N2O2/c1-3-12(2)20-14-8-6-7-13(11-14)18-15-9-4-5-10-17-16(15)19/h6-8,11-12,15,18H,3-5,9-10H2,1-2H3,(H,17,19)
InChIKeyNPLQNOYSKATQLH-UHFFFAOYSA-N
XLogP2.94
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(3-butan-2-yloxyanilino)azepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-butan-2-yloxyphenyl)piperidin-4-amine
CID 62325027
4-(3-butan-2-yloxyanilino)cyclohexan-1-ol
CID 106594573
3-butan-2-yloxy-N-(3-propan-2-ylcyclobutyl)aniline
CID 103561868
N-(3-butan-2-yloxyphenyl)-1-propan-2-ylpiperidin-4-amine
CID 62326820
3-(4-fluoroanilino)azepan-2-one
CID 42940986
3-(3-butan-2-yloxyanilino)-2,2-dimethylcyclobutan-1-ol
CID 112633972
3-(2,6-dichloroanilino)azepan-2-one
CID 65469586
N-[2-methyl-4-[[(3R)-2-oxoazepan-3-yl]amino]phenyl]acetamide
CID 25344003
N-(3-butan-2-yloxyphenyl)-2-(cyclopropylamino)acetamide
CID 62327374
N-ethyl-4-[(2-oxopiperidin-3-yl)amino]pyridine-2-carboxamide
CID 55033632
N-[2-methoxy-5-[[(3S)-2-oxoazepan-3-yl]amino]phenyl]acetamide
CID 37305986
ethyl 2-(3-butan-2-yloxyanilino)propanoate
CID 55208911

Frequently Asked Questions

What is the IUPAC name of 3-(3-butan-2-yloxyanilino)azepan-2-one?
The IUPAC name of 3-(3-butan-2-yloxyanilino)azepan-2-one (CID 61494916) is 3-(3-butan-2-yloxyanilino)azepan-2-one.
What is the SMILES notation for 3-(3-butan-2-yloxyanilino)azepan-2-one?
The canonical SMILES for 3-(3-butan-2-yloxyanilino)azepan-2-one is CCC(C)Oc1cccc(NC2CCCCNC2=O)c1.
What is the InChIKey of 3-(3-butan-2-yloxyanilino)azepan-2-one?
The InChIKey is NPLQNOYSKATQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-3-12(2)20-14-8-6-7-13(11-14)18-15-9-4-5-10-17-16(15)19/h6-8,11-12,15,18H,3-5,9-10H2,1-2H3,(H,17,19).
What are the key properties of 3-(3-butan-2-yloxyanilino)azepan-2-one?
3-(3-butan-2-yloxyanilino)azepan-2-one has a molecular weight of 276.38 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butan-2-yloxyanilino)azepan-2-one is sourced from PubChem (CID 61494916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).