2-(4-ethylphenyl)-2-(3-ethylpiperazin-1-yl)-1-pyrrolidin-1-ylethanone

C20H31N3O — CID 83978505

IUPAC2-(4-ethylphenyl)-2-(3-ethylpiperazin-1-yl)-1-pyrrolidin-1-ylethanone
SMILESCCc1ccc(C(C(=O)N2CCCC2)N2CCNC(CC)C2)cc1
InChIInChI=1S/C20H31N3O/c1-3-16-7-9-17(10-8-16)19(20(24)22-12-5-6-13-22)23-14-11-21-18(4-2)15-23/h7-10,18-19,21H,3-6,11-15H2,1-2H3
InChIKeyREPMAJQJWARNHD-UHFFFAOYSA-N
MW329.49 g/mol
LogP2.60
Rot. Bonds5

About 2-(4-ethylphenyl)-2-(3-ethylpiperazin-1-yl)-1-pyrrolidin-1-ylethanone

2-(4-ethylphenyl)-2-(3-ethylpiperazin-1-yl)-1-pyrrolidin-1-ylethanone (PubChem CID 83978505) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-2-(3-ethylpiperazin-1-yl)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(4-ethylphenyl)-2-(3-ethylpiperazin-1-yl)-1-pyrrolidin-1-ylethanone
PubChem CID83978505
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name2-(4-ethylphenyl)-2-(3-ethylpiperazin-1-yl)-1-pyrrolidin-1-ylethanone
SMILESCCc1ccc(C(C(=O)N2CCCC2)N2CCNC(CC)C2)cc1
InChIInChI=1S/C20H31N3O/c1-3-16-7-9-17(10-8-16)19(20(24)22-12-5-6-13-22)23-14-11-21-18(4-2)15-23/h7-10,18-19,21H,3-6,11-15H2,1-2H3
InChIKeyREPMAJQJWARNHD-UHFFFAOYSA-N
XLogP2.60
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-2-(4-ethylphenyl)-1-piperidin-1-ylethanone
CID 62224274
1-(azepan-1-yl)-2-(3-methylpiperazin-1-yl)-2-pyridin-2-ylethanone
CID 83980147
1-(azepan-1-yl)-2-(3-methylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)ethanone
CID 83979472
2-amino-3-(4-ethylphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 116851361
2-(4-fluorophenyl)-1-(3-methylpiperidin-1-yl)-2-piperazin-1-ylethanone
CID 83978153
S-[(4-ethylphenyl)methyl] azepane-1-carbothioate
CID 21429864
1-(4-ethylphenyl)-2-pyrrolidin-2-ylethanol
CID 79559738
2-phenyl-1-piperidin-1-yl-2-pyrrolidin-1-ylethanone
CID 47010733
2-[3-(methylamino)piperidin-1-yl]-2-phenyl-1-piperidin-1-ylethanone
CID 119918296
methyl 4-[(3-ethylpiperazin-1-yl)methyl]benzoate
CID 45072914
(4-ethylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81426419
2-(4-ethylphenoxy)-1-[4-[2-(4-ethylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981285

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-2-(3-ethylpiperazin-1-yl)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(4-ethylphenyl)-2-(3-ethylpiperazin-1-yl)-1-pyrrolidin-1-ylethanone (CID 83978505) is 2-(4-ethylphenyl)-2-(3-ethylpiperazin-1-yl)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(4-ethylphenyl)-2-(3-ethylpiperazin-1-yl)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(4-ethylphenyl)-2-(3-ethylpiperazin-1-yl)-1-pyrrolidin-1-ylethanone is CCc1ccc(C(C(=O)N2CCCC2)N2CCNC(CC)C2)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-2-(3-ethylpiperazin-1-yl)-1-pyrrolidin-1-ylethanone?
The InChIKey is REPMAJQJWARNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O/c1-3-16-7-9-17(10-8-16)19(20(24)22-12-5-6-13-22)23-14-11-21-18(4-2)15-23/h7-10,18-19,21H,3-6,11-15H2,1-2H3.
What are the key properties of 2-(4-ethylphenyl)-2-(3-ethylpiperazin-1-yl)-1-pyrrolidin-1-ylethanone?
2-(4-ethylphenyl)-2-(3-ethylpiperazin-1-yl)-1-pyrrolidin-1-ylethanone has a molecular weight of 329.49 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-2-(3-ethylpiperazin-1-yl)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 83978505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).