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

C16H21ClN2O — CID 168688729

IUPAC4-chloro-1-[(4-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one
SMILESO=C1CC(Cl)CN1Cc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C16H21ClN2O/c17-14-10-16(20)19(12-14)11-13-4-6-15(7-5-13)18-8-2-1-3-9-18/h4-7,14H,1-3,8-12H2
InChIKeyXQSCMRLDWAOKAK-UHFFFAOYSA-N
MW292.81 g/mol
LogP3.02
Rot. Bonds3

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

4-chloro-1-[(4-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one (PubChem CID 168688729) has the molecular formula C16H21ClN2O and a molecular weight of 292.81 g/mol. Its IUPAC name is 4-chloro-1-[(4-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-chloro-1-[(4-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one
PubChem CID168688729
Molecular FormulaC16H21ClN2O
Molecular Weight292.81 g/mol
Exact Mass292.13
IUPAC Name4-chloro-1-[(4-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one
SMILESO=C1CC(Cl)CN1Cc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C16H21ClN2O/c17-14-10-16(20)19(12-14)11-13-4-6-15(7-5-13)18-8-2-1-3-9-18/h4-7,14H,1-3,8-12H2
InChIKeyXQSCMRLDWAOKAK-UHFFFAOYSA-N
XLogP3.02
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[(4-pyrrolidin-1-ylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168709485
[5-oxo-1-[(4-piperidin-1-ylphenyl)methyl]pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676592
(3S)-1-[(4-methylphenyl)methyl]-5-oxo-N-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 7409309
1-[(4-amino-3-methylphenyl)methyl]-4-chloropyrrolidin-2-one
CID 168688020
1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 2739200
1-[(4-morpholin-4-ylphenyl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714996
1-[[4-(aminomethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691470
4-chloro-1-(1H-indol-5-ylmethyl)pyrrolidin-2-one
CID 168688717
(4R)-1-[(4-methylphenyl)methyl]-4-(4-phenylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 7892722
(4-piperidin-1-ylphenyl)methanesulfonyl chloride
CID 117437268
(4S)-4-(4-phenyl-1,4-diazepane-1-carbonyl)-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
CID 97196301
5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122445928

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(4-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 4-chloro-1-[(4-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one (CID 168688729) is 4-chloro-1-[(4-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-chloro-1-[(4-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 4-chloro-1-[(4-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one is O=C1CC(Cl)CN1Cc1ccc(N2CCCCC2)cc1.
What is the InChIKey of 4-chloro-1-[(4-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one?
The InChIKey is XQSCMRLDWAOKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O/c17-14-10-16(20)19(12-14)11-13-4-6-15(7-5-13)18-8-2-1-3-9-18/h4-7,14H,1-3,8-12H2.
What are the key properties of 4-chloro-1-[(4-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one?
4-chloro-1-[(4-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one has a molecular weight of 292.81 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(4-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 168688729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).