4-(3,4-dimethylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-oxobutanamide

C21H31N3O3 — CID 110626293

IUPAC4-(3,4-dimethylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-oxobutanamide
SMILESCCN1CCN(C(=O)CCNC(=O)CCC(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C21H31N3O3/c1-4-23-11-13-24(14-12-23)21(27)9-10-22-20(26)8-7-19(25)18-6-5-16(2)17(3)15-18/h5-6,15H,4,7-14H2,1-3H3,(H,22,26)
InChIKeyXUUPIUWLPXWQMT-UHFFFAOYSA-N
MW373.50 g/mol
LogP1.94
Rot. Bonds8

About 4-(3,4-dimethylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-oxobutanamide

4-(3,4-dimethylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-oxobutanamide (PubChem CID 110626293) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-oxobutanamide
PubChem CID110626293
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name4-(3,4-dimethylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-oxobutanamide
SMILESCCN1CCN(C(=O)CCNC(=O)CCC(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C21H31N3O3/c1-4-23-11-13-24(14-12-23)21(27)9-10-22-20(26)8-7-19(25)18-6-5-16(2)17(3)15-18/h5-6,15H,4,7-14H2,1-3H3,(H,22,26)
InChIKeyXUUPIUWLPXWQMT-UHFFFAOYSA-N
XLogP1.94
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chlorophenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-oxobutanamide
CID 110306289
N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-(4-fluorophenyl)-5-oxopentanamide
CID 110306291
4-(3,4-dimethylphenyl)-N-ethyl-4-oxobutanamide
CID 94261400
1-(3,4-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione
CID 94282653
2-[4-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9405198
N-(2-aminoethyl)-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 108796690
1-(3,4-dimethylphenyl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione
CID 55589151
4-bromo-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]benzamide
CID 7964467
N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3-methylbenzamide
CID 17191483
N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-methyl-3-(4-methylphenyl)pentanamide
CID 110354079
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-4-(3-chlorophenyl)-4-oxobutanamide
CID 110427133
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108535246

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-oxobutanamide?
The IUPAC name of 4-(3,4-dimethylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-oxobutanamide (CID 110626293) is 4-(3,4-dimethylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-oxobutanamide.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-oxobutanamide?
The canonical SMILES for 4-(3,4-dimethylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-oxobutanamide is CCN1CCN(C(=O)CCNC(=O)CCC(=O)c2ccc(C)c(C)c2)CC1.
What is the InChIKey of 4-(3,4-dimethylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-oxobutanamide?
The InChIKey is XUUPIUWLPXWQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-4-23-11-13-24(14-12-23)21(27)9-10-22-20(26)8-7-19(25)18-6-5-16(2)17(3)15-18/h5-6,15H,4,7-14H2,1-3H3,(H,22,26).
What are the key properties of 4-(3,4-dimethylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-oxobutanamide?
4-(3,4-dimethylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-oxobutanamide has a molecular weight of 373.50 g/mol, XLogP of 1.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-oxobutanamide is sourced from PubChem (CID 110626293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).