5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-1-[2-(4-chlorophenyl)ethyl]piperidin-2-one

C24H31ClN2O2 — CID 24794157

IUPAC5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-1-[2-(4-chlorophenyl)ethyl]piperidin-2-one
SMILESC=CCC1(CC=C)CCCN1C(=O)C1CCC(=O)N(CCc2ccc(Cl)cc2)C1
InChIInChI=1S/C24H31ClN2O2/c1-3-13-24(14-4-2)15-5-16-27(24)23(29)20-8-11-22(28)26(18-20)17-12-19-6-9-21(25)10-7-19/h3-4,6-7,9-10,20H,1-2,5,8,11-18H2
InChIKeySMLZILZYHLJNTR-UHFFFAOYSA-N
MW414.98 g/mol
LogP4.63
Rot. Bonds8

About 5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-1-[2-(4-chlorophenyl)ethyl]piperidin-2-one

5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-1-[2-(4-chlorophenyl)ethyl]piperidin-2-one (PubChem CID 24794157) has the molecular formula C24H31ClN2O2 and a molecular weight of 414.98 g/mol. Its IUPAC name is 5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-1-[2-(4-chlorophenyl)ethyl]piperidin-2-one.

Molecular Properties

Compound Name5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-1-[2-(4-chlorophenyl)ethyl]piperidin-2-one
PubChem CID24794157
Molecular FormulaC24H31ClN2O2
Molecular Weight414.98 g/mol
Exact Mass414.21
IUPAC Name5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-1-[2-(4-chlorophenyl)ethyl]piperidin-2-one
SMILESC=CCC1(CC=C)CCCN1C(=O)C1CCC(=O)N(CCc2ccc(Cl)cc2)C1
InChIInChI=1S/C24H31ClN2O2/c1-3-13-24(14-4-2)15-5-16-27(24)23(29)20-8-11-22(28)26(18-20)17-12-19-6-9-21(25)10-7-19/h3-4,6-7,9-10,20H,1-2,5,8,11-18H2
InChIKeySMLZILZYHLJNTR-UHFFFAOYSA-N
XLogP4.63
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.98
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-N-methoxy-N,8-dimethyl-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 22896752
2-(4-Chloro-phenyl)-1-(2-pyrrolidin-1-ylmethyl-piperidin-1-yl)-ethanone(HCl)
CID 14810963
(3S,5R)-3-(4-chlorophenyl)-N,N,8-trimethyl-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 44295882
[3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]oct-2-yl]-pyrrolidin-1-yl-methanone
CID 44295887
(3R,5S)-5-[2-(2-chlorophenyl)ethynyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 44564589
N-[2-(4-chlorophenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 4129974
[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-pyrrolidin-1-ylmethanone
CID 9996912
2-(4-Chloro-phenyl)-N-methyl-N-(2-methyl-1-pyrrolidin-1-ylmethyl-propyl)-acetamide
CID 15130809
[3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]oct-2-yl]-piperidin-1-yl-methanone
CID 22896740
3-(4-chlorophenyl)-N,N,8-trimethyl-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 22896753
3-(4-chlorophenyl)-N,N-diethyl-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 22896754
Azetidin-1-yl-[3-(4-chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]oct-2-yl]-methanone
CID 22896817

Frequently Asked Questions

What is the IUPAC name of 5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-1-[2-(4-chlorophenyl)ethyl]piperidin-2-one?
The IUPAC name of 5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-1-[2-(4-chlorophenyl)ethyl]piperidin-2-one (CID 24794157) is 5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-1-[2-(4-chlorophenyl)ethyl]piperidin-2-one.
What is the SMILES notation for 5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-1-[2-(4-chlorophenyl)ethyl]piperidin-2-one?
The canonical SMILES for 5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-1-[2-(4-chlorophenyl)ethyl]piperidin-2-one is C=CCC1(CC=C)CCCN1C(=O)C1CCC(=O)N(CCc2ccc(Cl)cc2)C1.
What is the InChIKey of 5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-1-[2-(4-chlorophenyl)ethyl]piperidin-2-one?
The InChIKey is SMLZILZYHLJNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O2/c1-3-13-24(14-4-2)15-5-16-27(24)23(29)20-8-11-22(28)26(18-20)17-12-19-6-9-21(25)10-7-19/h3-4,6-7,9-10,20H,1-2,5,8,11-18H2.
What are the key properties of 5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-1-[2-(4-chlorophenyl)ethyl]piperidin-2-one?
5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-1-[2-(4-chlorophenyl)ethyl]piperidin-2-one has a molecular weight of 414.98 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-1-[2-(4-chlorophenyl)ethyl]piperidin-2-one is sourced from PubChem (CID 24794157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).