1-[4-(3-chloroanilino)piperidin-1-yl]-3-methylbutan-1-one

C16H23ClN2O — CID 5030515

IUPAC1-[4-(3-chloroanilino)piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC(Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C16H23ClN2O/c1-12(2)10-16(20)19-8-6-14(7-9-19)18-15-5-3-4-13(17)11-15/h3-5,11-12,14,18H,6-10H2,1-2H3
InChIKeyRGNNMHHCZIHRPR-UHFFFAOYSA-N
MW294.83 g/mol
LogP3.79
Rot. Bonds4

About 1-[4-(3-chloroanilino)piperidin-1-yl]-3-methylbutan-1-one

1-[4-(3-chloroanilino)piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 5030515) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is 1-[4-(3-chloroanilino)piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-(3-chloroanilino)piperidin-1-yl]-3-methylbutan-1-one
PubChem CID5030515
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name1-[4-(3-chloroanilino)piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC(Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C16H23ClN2O/c1-12(2)10-16(20)19-8-6-14(7-9-19)18-15-5-3-4-13(17)11-15/h3-5,11-12,14,18H,6-10H2,1-2H3
InChIKeyRGNNMHHCZIHRPR-UHFFFAOYSA-N
XLogP3.79
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-2-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]benzonitrile
CID 133305607
1-(aziridin-1-yl)-2-(3-chloroanilino)ethanone
CID 131042783
N-(3-chlorophenyl)-1-methylpiperidin-4-amine
CID 13336311
[4-(3-chloroanilino)piperidin-1-yl]-pyridin-4-ylmethanone
CID 4613355
1-(4-acetylpiperazin-1-yl)-2-(3-chloroanilino)ethanone
CID 108996168
2-(3-chloroanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 28580633
1-[1-(3-methylbutanoyl)piperidin-4-yl]-3-phenylurea
CID 110638001
6-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]pyridine-2-carboxylic acid
CID 122053315
1-(2,5-dichlorophenyl)-3-[1-(3-methylbutanoyl)piperidin-4-yl]urea
CID 47090143
1-[4-[4-(difluoromethylsulfonyl)anilino]piperidin-1-yl]-3-methylbutan-1-one
CID 133305587
2-amino-1-[4-(3-methylanilino)piperidin-1-yl]ethanone;dihydrochloride
CID 119892722
3-methyl-N-[1-(3-methylbutanoyl)piperidin-4-yl]benzamide
CID 110819611

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloroanilino)piperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-(3-chloroanilino)piperidin-1-yl]-3-methylbutan-1-one (CID 5030515) is 1-[4-(3-chloroanilino)piperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-(3-chloroanilino)piperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-(3-chloroanilino)piperidin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCC(Nc2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chloroanilino)piperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is RGNNMHHCZIHRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O/c1-12(2)10-16(20)19-8-6-14(7-9-19)18-15-5-3-4-13(17)11-15/h3-5,11-12,14,18H,6-10H2,1-2H3.
What are the key properties of 1-[4-(3-chloroanilino)piperidin-1-yl]-3-methylbutan-1-one?
1-[4-(3-chloroanilino)piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 294.83 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloroanilino)piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 5030515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).