3-[(2-chloro-4-piperidin-1-ylphenyl)methyl]-1-cyclohexylpyrrolidin-2-one

C22H31ClN2O — CID 59299346

IUPAC3-[(2-chloro-4-piperidin-1-ylphenyl)methyl]-1-cyclohexylpyrrolidin-2-one
SMILESO=C1C(Cc2ccc(N3CCCCC3)cc2Cl)CCN1C1CCCCC1
InChIInChI=1S/C22H31ClN2O/c23-21-16-20(24-12-5-2-6-13-24)10-9-17(21)15-18-11-14-25(22(18)26)19-7-3-1-4-8-19/h9-10,16,18-19H,1-8,11-15H2
InChIKeyDKALVKDOYNGFAV-UHFFFAOYSA-N
MW374.96 g/mol
LogP5.05
Rot. Bonds4

About 3-[(2-chloro-4-piperidin-1-ylphenyl)methyl]-1-cyclohexylpyrrolidin-2-one

3-[(2-chloro-4-piperidin-1-ylphenyl)methyl]-1-cyclohexylpyrrolidin-2-one (PubChem CID 59299346) has the molecular formula C22H31ClN2O and a molecular weight of 374.96 g/mol. Its IUPAC name is 3-[(2-chloro-4-piperidin-1-ylphenyl)methyl]-1-cyclohexylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[(2-chloro-4-piperidin-1-ylphenyl)methyl]-1-cyclohexylpyrrolidin-2-one
PubChem CID59299346
Molecular FormulaC22H31ClN2O
Molecular Weight374.96 g/mol
Exact Mass374.21
IUPAC Name3-[(2-chloro-4-piperidin-1-ylphenyl)methyl]-1-cyclohexylpyrrolidin-2-one
SMILESO=C1C(Cc2ccc(N3CCCCC3)cc2Cl)CCN1C1CCCCC1
InChIInChI=1S/C22H31ClN2O/c23-21-16-20(24-12-5-2-6-13-24)10-9-17(21)15-18-11-14-25(22(18)26)19-7-3-1-4-8-19/h9-10,16,18-19H,1-8,11-15H2
InChIKeyDKALVKDOYNGFAV-UHFFFAOYSA-N
XLogP5.05
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.96
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-piperidin-1-ylphenyl)methyl]-1-cyclohexylpyrrolidin-2-one?
The IUPAC name of 3-[(2-chloro-4-piperidin-1-ylphenyl)methyl]-1-cyclohexylpyrrolidin-2-one (CID 59299346) is 3-[(2-chloro-4-piperidin-1-ylphenyl)methyl]-1-cyclohexylpyrrolidin-2-one.
What is the SMILES notation for 3-[(2-chloro-4-piperidin-1-ylphenyl)methyl]-1-cyclohexylpyrrolidin-2-one?
The canonical SMILES for 3-[(2-chloro-4-piperidin-1-ylphenyl)methyl]-1-cyclohexylpyrrolidin-2-one is O=C1C(Cc2ccc(N3CCCCC3)cc2Cl)CCN1C1CCCCC1.
What is the InChIKey of 3-[(2-chloro-4-piperidin-1-ylphenyl)methyl]-1-cyclohexylpyrrolidin-2-one?
The InChIKey is DKALVKDOYNGFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN2O/c23-21-16-20(24-12-5-2-6-13-24)10-9-17(21)15-18-11-14-25(22(18)26)19-7-3-1-4-8-19/h9-10,16,18-19H,1-8,11-15H2.
What are the key properties of 3-[(2-chloro-4-piperidin-1-ylphenyl)methyl]-1-cyclohexylpyrrolidin-2-one?
3-[(2-chloro-4-piperidin-1-ylphenyl)methyl]-1-cyclohexylpyrrolidin-2-one has a molecular weight of 374.96 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-piperidin-1-ylphenyl)methyl]-1-cyclohexylpyrrolidin-2-one is sourced from PubChem (CID 59299346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).