1-(4-chlorophenyl)-4-(2-ethylpyrrolidin-1-yl)butane-1,4-dione

C16H20ClNO2 — CID 110619138

IUPAC1-(4-chlorophenyl)-4-(2-ethylpyrrolidin-1-yl)butane-1,4-dione
SMILESCCC1CCCN1C(=O)CCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClNO2/c1-2-14-4-3-11-18(14)16(20)10-9-15(19)12-5-7-13(17)8-6-12/h5-8,14H,2-4,9-11H2,1H3
InChIKeyKLFLTXNAXXBOGX-UHFFFAOYSA-N
MW293.79 g/mol
LogP3.70
Rot. Bonds5

About 1-(4-chlorophenyl)-4-(2-ethylpyrrolidin-1-yl)butane-1,4-dione

1-(4-chlorophenyl)-4-(2-ethylpyrrolidin-1-yl)butane-1,4-dione (PubChem CID 110619138) has the molecular formula C16H20ClNO2 and a molecular weight of 293.79 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-(2-ethylpyrrolidin-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-(2-ethylpyrrolidin-1-yl)butane-1,4-dione
PubChem CID110619138
Molecular FormulaC16H20ClNO2
Molecular Weight293.79 g/mol
Exact Mass293.12
IUPAC Name1-(4-chlorophenyl)-4-(2-ethylpyrrolidin-1-yl)butane-1,4-dione
SMILESCCC1CCCN1C(=O)CCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClNO2/c1-2-14-4-3-11-18(14)16(20)10-9-15(19)12-5-7-13(17)8-6-12/h5-8,14H,2-4,9-11H2,1H3
InChIKeyKLFLTXNAXXBOGX-UHFFFAOYSA-N
XLogP3.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-ethylpiperidin-1-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 110295013
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione
CID 119632096
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-chlorophenyl)butane-1,4-dione
CID 119436666
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 119633314
1-(4-fluorophenyl)-4-[2-(methylaminomethyl)pyrrolidin-1-yl]butane-1,4-dione
CID 119650890
1-(4-chlorophenyl)-4-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]butane-1,4-dione
CID 110305907
1-(2-ethylpyrrolidin-1-yl)butan-1-one
CID 63083979
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride
CID 119633025
4-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]benzoic acid
CID 82071367
4-chloro-N-(2-ethylpiperidine-1-carbothioyl)benzamide
CID 2909948
1-[2-(aminomethyl)piperidin-1-yl]-4-(3,4-difluorophenyl)butane-1,4-dione
CID 119467509
[4-[(2S)-2-ethylpiperidine-1-carbonyl]phenyl]-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1087323

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-(2-ethylpyrrolidin-1-yl)butane-1,4-dione?
The IUPAC name of 1-(4-chlorophenyl)-4-(2-ethylpyrrolidin-1-yl)butane-1,4-dione (CID 110619138) is 1-(4-chlorophenyl)-4-(2-ethylpyrrolidin-1-yl)butane-1,4-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-4-(2-ethylpyrrolidin-1-yl)butane-1,4-dione?
The canonical SMILES for 1-(4-chlorophenyl)-4-(2-ethylpyrrolidin-1-yl)butane-1,4-dione is CCC1CCCN1C(=O)CCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-(2-ethylpyrrolidin-1-yl)butane-1,4-dione?
The InChIKey is KLFLTXNAXXBOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO2/c1-2-14-4-3-11-18(14)16(20)10-9-15(19)12-5-7-13(17)8-6-12/h5-8,14H,2-4,9-11H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-4-(2-ethylpyrrolidin-1-yl)butane-1,4-dione?
1-(4-chlorophenyl)-4-(2-ethylpyrrolidin-1-yl)butane-1,4-dione has a molecular weight of 293.79 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-(2-ethylpyrrolidin-1-yl)butane-1,4-dione is sourced from PubChem (CID 110619138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).