4-(4-chlorophenyl)-3,3-dimethyl-1-[3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one

C21H29ClN2O2 — CID 126800387

IUPAC4-(4-chlorophenyl)-3,3-dimethyl-1-[3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
SMILESCC(C)(CC(=O)N1CCC(C(=O)N2CCCC2)C1)Cc1ccc(Cl)cc1
InChIInChI=1S/C21H29ClN2O2/c1-21(2,13-16-5-7-18(22)8-6-16)14-19(25)24-12-9-17(15-24)20(26)23-10-3-4-11-23/h5-8,17H,3-4,9-15H2,1-2H3
InChIKeyXWGKPWHVIOTIQM-UHFFFAOYSA-N
MW376.93 g/mol
LogP3.77
Rot. Bonds5

About 4-(4-chlorophenyl)-3,3-dimethyl-1-[3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one

4-(4-chlorophenyl)-3,3-dimethyl-1-[3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 126800387) has the molecular formula C21H29ClN2O2 and a molecular weight of 376.93 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3,3-dimethyl-1-[3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3,3-dimethyl-1-[3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
PubChem CID126800387
Molecular FormulaC21H29ClN2O2
Molecular Weight376.93 g/mol
Exact Mass376.19
IUPAC Name4-(4-chlorophenyl)-3,3-dimethyl-1-[3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
SMILESCC(C)(CC(=O)N1CCC(C(=O)N2CCCC2)C1)Cc1ccc(Cl)cc1
InChIInChI=1S/C21H29ClN2O2/c1-21(2,13-16-5-7-18(22)8-6-16)14-19(25)24-12-9-17(15-24)20(26)23-10-3-4-11-23/h5-8,17H,3-4,9-15H2,1-2H3
InChIKeyXWGKPWHVIOTIQM-UHFFFAOYSA-N
XLogP3.77
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.93
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-chlorophenyl)-3,3-dimethyl-1-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]butan-1-one
CID 126802070
[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 163326469
(3S)-1-[3-(4-chlorophenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 124700361
4-(4-chlorophenyl)-1-(1,8-dioxa-4-azaspiro[5.5]undecan-4-yl)-3,3-dimethylbutan-1-one
CID 126800733
2-(4-chlorophenyl)-1-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]ethanone
CID 99928537
1-[3-[(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]propan-1-one
CID 123730010
azepan-1-yl-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]methanone
CID 46536157
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone
CID 113005998
1-(4-acetylpiperidin-1-yl)-2-(4-chlorophenyl)ethanone
CID 110477076
1-[3-[4-(3,4-dichlorobenzoyl)piperidine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 55980544
[1-[(4-methylphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 883903
1-[(3S)-1-butanoylpiperidine-3-carbonyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide
CID 95787732

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3,3-dimethyl-1-[3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-(4-chlorophenyl)-3,3-dimethyl-1-[3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one (CID 126800387) is 4-(4-chlorophenyl)-3,3-dimethyl-1-[3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(4-chlorophenyl)-3,3-dimethyl-1-[3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-(4-chlorophenyl)-3,3-dimethyl-1-[3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one is CC(C)(CC(=O)N1CCC(C(=O)N2CCCC2)C1)Cc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3,3-dimethyl-1-[3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is XWGKPWHVIOTIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O2/c1-21(2,13-16-5-7-18(22)8-6-16)14-19(25)24-12-9-17(15-24)20(26)23-10-3-4-11-23/h5-8,17H,3-4,9-15H2,1-2H3.
What are the key properties of 4-(4-chlorophenyl)-3,3-dimethyl-1-[3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one?
4-(4-chlorophenyl)-3,3-dimethyl-1-[3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 376.93 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3,3-dimethyl-1-[3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 126800387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).