[1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone

C24H29ClN2O — CID 134801371

IUPAC[1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(-c2ccccc2CN2CCC(C(=O)N3CCCC3)CC2)cc1Cl
InChIInChI=1S/C24H29ClN2O/c1-18-8-9-20(16-23(18)25)22-7-3-2-6-21(22)17-26-14-10-19(11-15-26)24(28)27-12-4-5-13-27/h2-3,6-9,16,19H,4-5,10-15,17H2,1H3
InChIKeyCQMCYMPNTNYNQA-UHFFFAOYSA-N
MW396.96 g/mol
LogP5.15
Rot. Bonds4

About [1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone

[1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 134801371) has the molecular formula C24H29ClN2O and a molecular weight of 396.96 g/mol. Its IUPAC name is [1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID134801371
Molecular FormulaC24H29ClN2O
Molecular Weight396.96 g/mol
Exact Mass396.20
IUPAC Name[1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(-c2ccccc2CN2CCC(C(=O)N3CCCC3)CC2)cc1Cl
InChIInChI=1S/C24H29ClN2O/c1-18-8-9-20(16-23(18)25)22-7-3-2-6-21(22)17-26-14-10-19(11-15-26)24(28)27-12-4-5-13-27/h2-3,6-9,16,19H,4-5,10-15,17H2,1H3
InChIKeyCQMCYMPNTNYNQA-UHFFFAOYSA-N
XLogP5.15
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.96
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-chlorophenyl)methyl]-N-methyl-N-(phenylmethyl)-3-piperidinecarboxamide
CID 3500831
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 4882509
N-Benzyl-2-[(3R,4S)-4-(4-chloro-phenyl)-1-methyl-piperidin-3-yl]-N-methyl-acetamide
CID 9976459
(3R,5S)-5-(2-chlorophenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 44565107
(3R,5S)-5-(3-chlorophenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 44565153
(3R,5S)-5-[4-(2-chlorophenyl)phenyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 44565209
N-[[2-(3-chlorophenyl)phenyl]methyl]-N-(piperidin-4-ylmethyl)acetamide
CID 46890911
N-[[2-(3-chlorophenyl)phenyl]methyl]piperidine-4-carboxamide
CID 46890960
2-(3-chloro-4-methylphenyl)-N-(piperidin-4-ylmethyl)benzamide
CID 46890977
N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutyl]methyl]-N-methylacetamide
CID 56648033
N-[1-[4-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide
CID 118940229
1-{4-[1-(5-chloro-2-fluorobenzyl)tetrahydro-1H-pyrrol-3-yl]piperidino}-1-ethanone
CID 91921302

Frequently Asked Questions

What is the IUPAC name of [1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone (CID 134801371) is [1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone is Cc1ccc(-c2ccccc2CN2CCC(C(=O)N3CCCC3)CC2)cc1Cl.
What is the InChIKey of [1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is CQMCYMPNTNYNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O/c1-18-8-9-20(16-23(18)25)22-7-3-2-6-21(22)17-26-14-10-19(11-15-26)24(28)27-12-4-5-13-27/h2-3,6-9,16,19H,4-5,10-15,17H2,1H3.
What are the key properties of [1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
[1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 396.96 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 134801371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).