3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethyl-N-(3-methylphenyl)-3-oxopropanamide

C24H31N3O2 — CID 108965460

IUPAC3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethyl-N-(3-methylphenyl)-3-oxopropanamide
SMILESCc1cccc(NC(=O)C(C)(C)C(=O)N2CCN(c3cccc(C)c3C)CC2)c1
InChIInChI=1S/C24H31N3O2/c1-17-8-6-10-20(16-17)25-22(28)24(4,5)23(29)27-14-12-26(13-15-27)21-11-7-9-18(2)19(21)3/h6-11,16H,12-15H2,1-5H3,(H,25,28)
InChIKeyYBNPFULJCZZORL-UHFFFAOYSA-N
MW393.53 g/mol
LogP3.93
Rot. Bonds4

About 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethyl-N-(3-methylphenyl)-3-oxopropanamide

3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethyl-N-(3-methylphenyl)-3-oxopropanamide (PubChem CID 108965460) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethyl-N-(3-methylphenyl)-3-oxopropanamide.

Molecular Properties

Compound Name3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethyl-N-(3-methylphenyl)-3-oxopropanamide
PubChem CID108965460
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethyl-N-(3-methylphenyl)-3-oxopropanamide
SMILESCc1cccc(NC(=O)C(C)(C)C(=O)N2CCN(c3cccc(C)c3C)CC2)c1
InChIInChI=1S/C24H31N3O2/c1-17-8-6-10-20(16-17)25-22(28)24(4,5)23(29)27-14-12-26(13-15-27)21-11-7-9-18(2)19(21)3/h6-11,16H,12-15H2,1-5H3,(H,25,28)
InChIKeyYBNPFULJCZZORL-UHFFFAOYSA-N
XLogP3.93
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-N-(3-methylphenyl)-3-oxopropanamide
CID 108960915
2,2-dimethyl-N-(3-methylphenyl)-3-morpholin-4-yl-3-oxopropanamide
CID 108959884
ethyl 4-[2,2-dimethyl-3-(3-methylanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108965342
1-(azepan-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethylpropane-1,3-dione
CID 108965457
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-(pyridin-4-ylmethyl)propanamide
CID 108963666
3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,2-dimethyl-N-(3-methylphenyl)-3-oxopropanamide
CID 108965538
tert-butyl N-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]carbamate
CID 9271219
3-[4-(2-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-N-(4-methylphenyl)-3-oxopropanamide
CID 108965494
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N,2,2-trimethyl-3-oxo-N-phenylpropanamide
CID 108965462
N-(3-acetylphenyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108950596
3-(4-acetylpiperazin-1-yl)-N-(3,5-dimethylphenyl)-2,2-dimethyl-3-oxopropanamide
CID 108961240
(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 9155205

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethyl-N-(3-methylphenyl)-3-oxopropanamide?
The IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethyl-N-(3-methylphenyl)-3-oxopropanamide (CID 108965460) is 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethyl-N-(3-methylphenyl)-3-oxopropanamide.
What is the SMILES notation for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethyl-N-(3-methylphenyl)-3-oxopropanamide?
The canonical SMILES for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethyl-N-(3-methylphenyl)-3-oxopropanamide is Cc1cccc(NC(=O)C(C)(C)C(=O)N2CCN(c3cccc(C)c3C)CC2)c1.
What is the InChIKey of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethyl-N-(3-methylphenyl)-3-oxopropanamide?
The InChIKey is YBNPFULJCZZORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-17-8-6-10-20(16-17)25-22(28)24(4,5)23(29)27-14-12-26(13-15-27)21-11-7-9-18(2)19(21)3/h6-11,16H,12-15H2,1-5H3,(H,25,28).
What are the key properties of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethyl-N-(3-methylphenyl)-3-oxopropanamide?
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethyl-N-(3-methylphenyl)-3-oxopropanamide has a molecular weight of 393.53 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethyl-N-(3-methylphenyl)-3-oxopropanamide is sourced from PubChem (CID 108965460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).