3-[3-(4-acetylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one

C24H28N4O3 — CID 3944177

IUPAC3-[3-(4-acetylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one
SMILESCCCN1C(=O)c2ccccc2C1Nc1cccc(C(=O)N2CCN(C(C)=O)CC2)c1
InChIInChI=1S/C24H28N4O3/c1-3-11-28-22(20-9-4-5-10-21(20)24(28)31)25-19-8-6-7-18(16-19)23(30)27-14-12-26(13-15-27)17(2)29/h4-10,16,22,25H,3,11-15H2,1-2H3
InChIKeyHTHAWIRBZPEZJG-UHFFFAOYSA-N
MW420.51 g/mol
LogP2.97
Rot. Bonds5

About 3-[3-(4-acetylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one

3-[3-(4-acetylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one (PubChem CID 3944177) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 3-[3-(4-acetylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one.

Molecular Properties

Compound Name3-[3-(4-acetylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one
PubChem CID3944177
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name3-[3-(4-acetylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one
SMILESCCCN1C(=O)c2ccccc2C1Nc1cccc(C(=O)N2CCN(C(C)=O)CC2)c1
InChIInChI=1S/C24H28N4O3/c1-3-11-28-22(20-9-4-5-10-21(20)24(28)31)25-19-8-6-7-18(16-19)23(30)27-14-12-26(13-15-27)17(2)29/h4-10,16,22,25H,3,11-15H2,1-2H3
InChIKeyHTHAWIRBZPEZJG-UHFFFAOYSA-N
XLogP2.97
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3-(4-acetylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-[3-(4-ethylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one
CID 1196795
3-[3-(2,6-dimethylmorpholine-4-carbonyl)anilino]-2-propyl-3H-isoindol-1-one
CID 4315715
2-(3-methoxypropyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one
CID 3944316
3-[3-(4-benzylpiperidine-1-carbonyl)anilino]-2-(3-ethoxypropyl)-3H-isoindol-1-one
CID 42766347
N-hexyl-3-[[(1S)-3-oxo-2-propyl-1H-isoindol-1-yl]amino]benzamide
CID 7230924
3-[3-(4-benzylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one
CID 42766321
3-[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]anilino]-2-propyl-3H-isoindol-1-one
CID 42663413
N-benzyl-3-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]-N-(2-phenylethyl)benzamide
CID 4535326
N-(1,3-benzodioxol-5-ylmethyl)-3-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]benzamide
CID 4315722
ethyl 1-[3-[[2-(3-methoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzoyl]piperidine-3-carboxylate
CID 3582866
2-(4-ethoxyphenyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one
CID 42663612
N-ethoxy-3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 5237810

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-acetylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one?
The IUPAC name of 3-[3-(4-acetylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one (CID 3944177) is 3-[3-(4-acetylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one.
What is the SMILES notation for 3-[3-(4-acetylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one?
The canonical SMILES for 3-[3-(4-acetylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one is CCCN1C(=O)c2ccccc2C1Nc1cccc(C(=O)N2CCN(C(C)=O)CC2)c1.
What is the InChIKey of 3-[3-(4-acetylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one?
The InChIKey is HTHAWIRBZPEZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-3-11-28-22(20-9-4-5-10-21(20)24(28)31)25-19-8-6-7-18(16-19)23(30)27-14-12-26(13-15-27)17(2)29/h4-10,16,22,25H,3,11-15H2,1-2H3.
What are the key properties of 3-[3-(4-acetylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one?
3-[3-(4-acetylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one has a molecular weight of 420.51 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-acetylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one is sourced from PubChem (CID 3944177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).