2-ethyl-1-[4-(4-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]butan-1-one

C21H31N3O2 — CID 110347131

IUPAC2-ethyl-1-[4-(4-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCN(C(=O)c2ccc(N3CCCC3)cc2)CC1
InChIInChI=1S/C21H31N3O2/c1-3-17(4-2)20(25)23-13-15-24(16-14-23)21(26)18-7-9-19(10-8-18)22-11-5-6-12-22/h7-10,17H,3-6,11-16H2,1-2H3
InChIKeyRCDQLJRBVBXXMG-UHFFFAOYSA-N
MW357.50 g/mol
LogP3.01
Rot. Bonds5

About 2-ethyl-1-[4-(4-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]butan-1-one

2-ethyl-1-[4-(4-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]butan-1-one (PubChem CID 110347131) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 2-ethyl-1-[4-(4-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[4-(4-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]butan-1-one
PubChem CID110347131
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name2-ethyl-1-[4-(4-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCN(C(=O)c2ccc(N3CCCC3)cc2)CC1
InChIInChI=1S/C21H31N3O2/c1-3-17(4-2)20(25)23-13-15-24(16-14-23)21(26)18-7-9-19(10-8-18)22-11-5-6-12-22/h7-10,17H,3-6,11-16H2,1-2H3
InChIKeyRCDQLJRBVBXXMG-UHFFFAOYSA-N
XLogP3.01
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-piperidin-1-ylphenyl)-pyrrolidin-1-ylmethanone
CID 21366931
N-[4-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 32641762
5-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-1,3-dimethylbenzimidazol-2-one
CID 110801795
2-ethyl-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108545734
N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
CID 1055877
[4-(3-methylphenyl)piperazin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 110295146
(4-pyrimidin-2-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylphenyl)methanone
CID 110295154
5-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 108534951
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(4-piperidin-1-ylphenyl)methanone
CID 110022880
1-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-ethylbutan-1-one
CID 110807635
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 879682
(2-ethylpyrrolidin-1-yl)-(4-pyrrolidin-1-ylphenyl)methanone
CID 110619094

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[4-(4-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 2-ethyl-1-[4-(4-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]butan-1-one (CID 110347131) is 2-ethyl-1-[4-(4-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 2-ethyl-1-[4-(4-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 2-ethyl-1-[4-(4-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]butan-1-one is CCC(CC)C(=O)N1CCN(C(=O)c2ccc(N3CCCC3)cc2)CC1.
What is the InChIKey of 2-ethyl-1-[4-(4-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]butan-1-one?
The InChIKey is RCDQLJRBVBXXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-3-17(4-2)20(25)23-13-15-24(16-14-23)21(26)18-7-9-19(10-8-18)22-11-5-6-12-22/h7-10,17H,3-6,11-16H2,1-2H3.
What are the key properties of 2-ethyl-1-[4-(4-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]butan-1-one?
2-ethyl-1-[4-(4-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]butan-1-one has a molecular weight of 357.50 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[4-(4-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 110347131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).