2-[4-(4-chloroanilino)piperidin-1-yl]cyclohexan-1-one

C17H23ClN2O — CID 86594083

IUPAC2-[4-(4-chloroanilino)piperidin-1-yl]cyclohexan-1-one
SMILESO=C1CCCCC1N1CCC(Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H23ClN2O/c18-13-5-7-14(8-6-13)19-15-9-11-20(12-10-15)16-3-1-2-4-17(16)21/h5-8,15-16,19H,1-4,9-12H2
InChIKeyDJYZNIJLSKCOOY-UHFFFAOYSA-N
MW306.84 g/mol
LogP3.73
Rot. Bonds3

About 2-[4-(4-chloroanilino)piperidin-1-yl]cyclohexan-1-one

2-[4-(4-chloroanilino)piperidin-1-yl]cyclohexan-1-one (PubChem CID 86594083) has the molecular formula C17H23ClN2O and a molecular weight of 306.84 g/mol. Its IUPAC name is 2-[4-(4-chloroanilino)piperidin-1-yl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[4-(4-chloroanilino)piperidin-1-yl]cyclohexan-1-one
PubChem CID86594083
Molecular FormulaC17H23ClN2O
Molecular Weight306.84 g/mol
Exact Mass306.15
IUPAC Name2-[4-(4-chloroanilino)piperidin-1-yl]cyclohexan-1-one
SMILESO=C1CCCCC1N1CCC(Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H23ClN2O/c18-13-5-7-14(8-6-13)19-15-9-11-20(12-10-15)16-3-1-2-4-17(16)21/h5-8,15-16,19H,1-4,9-12H2
InChIKeyDJYZNIJLSKCOOY-UHFFFAOYSA-N
XLogP3.73
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloroanilino)piperidin-1-yl]cyclohexan-1-one?
The IUPAC name of 2-[4-(4-chloroanilino)piperidin-1-yl]cyclohexan-1-one (CID 86594083) is 2-[4-(4-chloroanilino)piperidin-1-yl]cyclohexan-1-one.
What is the SMILES notation for 2-[4-(4-chloroanilino)piperidin-1-yl]cyclohexan-1-one?
The canonical SMILES for 2-[4-(4-chloroanilino)piperidin-1-yl]cyclohexan-1-one is O=C1CCCCC1N1CCC(Nc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-(4-chloroanilino)piperidin-1-yl]cyclohexan-1-one?
The InChIKey is DJYZNIJLSKCOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O/c18-13-5-7-14(8-6-13)19-15-9-11-20(12-10-15)16-3-1-2-4-17(16)21/h5-8,15-16,19H,1-4,9-12H2.
What are the key properties of 2-[4-(4-chloroanilino)piperidin-1-yl]cyclohexan-1-one?
2-[4-(4-chloroanilino)piperidin-1-yl]cyclohexan-1-one has a molecular weight of 306.84 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloroanilino)piperidin-1-yl]cyclohexan-1-one is sourced from PubChem (CID 86594083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).