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

C28H29ClN4O2 — CID 42663413

IUPAC3-[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]anilino]-2-propyl-3H-isoindol-1-one
SMILESCCCN1C(=O)c2ccccc2C1Nc1ccc(C(=O)N2CCN(c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C28H29ClN4O2/c1-2-15-33-26(22-7-3-4-8-23(22)28(33)35)30-21-13-11-20(12-14-21)27(34)32-18-16-31(17-19-32)25-10-6-5-9-24(25)29/h3-14,26,30H,2,15-19H2,1H3
InChIKeyWRVYNGPRYDPDRB-UHFFFAOYSA-N
MW489.02 g/mol
LogP5.28
Rot. Bonds6

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

3-[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]anilino]-2-propyl-3H-isoindol-1-one (PubChem CID 42663413) has the molecular formula C28H29ClN4O2 and a molecular weight of 489.02 g/mol. Its IUPAC name is 3-[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]anilino]-2-propyl-3H-isoindol-1-one.

Molecular Properties

Compound Name3-[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]anilino]-2-propyl-3H-isoindol-1-one
PubChem CID42663413
Molecular FormulaC28H29ClN4O2
Molecular Weight489.02 g/mol
Exact Mass488.20
IUPAC Name3-[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]anilino]-2-propyl-3H-isoindol-1-one
SMILESCCCN1C(=O)c2ccccc2C1Nc1ccc(C(=O)N2CCN(c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C28H29ClN4O2/c1-2-15-33-26(22-7-3-4-8-23(22)28(33)35)30-21-13-11-20(12-14-21)27(34)32-18-16-31(17-19-32)25-10-6-5-9-24(25)29/h3-14,26,30H,2,15-19H2,1H3
InChIKeyWRVYNGPRYDPDRB-UHFFFAOYSA-N
XLogP5.28
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.02
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one
CID 3546443
(3S)-2-(2-methoxyethyl)-3-[4-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one
CID 7307023
(3S)-3-[3-(4-ethylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one
CID 1196795
3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]anilino]-2-(2-methoxyethyl)-3H-isoindol-1-one
CID 42663529
3-[3-(4-acetylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one
CID 3944177
N-butan-2-yl-4-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]benzamide
CID 42765808
4-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]-N-propan-2-ylbenzamide
CID 42765807
2-(3-methylbutyl)-3-[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]anilino]-3H-isoindol-1-one
CID 42663555
3-[4-(4-benzhydrylpiperazine-1-carbonyl)anilino]-2-(3-ethoxypropyl)-3H-isoindol-1-one
CID 42663449
(3R)-3-[4-(4-benzylpiperazine-1-carbonyl)anilino]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one
CID 98404370
3-[4-(4-benzhydrylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one
CID 4645496
3-[3-(2,6-dimethylmorpholine-4-carbonyl)anilino]-2-propyl-3H-isoindol-1-one
CID 4315715

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]anilino]-2-propyl-3H-isoindol-1-one?
The IUPAC name of 3-[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]anilino]-2-propyl-3H-isoindol-1-one (CID 42663413) is 3-[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]anilino]-2-propyl-3H-isoindol-1-one.
What is the SMILES notation for 3-[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]anilino]-2-propyl-3H-isoindol-1-one?
The canonical SMILES for 3-[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]anilino]-2-propyl-3H-isoindol-1-one is CCCN1C(=O)c2ccccc2C1Nc1ccc(C(=O)N2CCN(c3ccccc3Cl)CC2)cc1.
What is the InChIKey of 3-[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]anilino]-2-propyl-3H-isoindol-1-one?
The InChIKey is WRVYNGPRYDPDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O2/c1-2-15-33-26(22-7-3-4-8-23(22)28(33)35)30-21-13-11-20(12-14-21)27(34)32-18-16-31(17-19-32)25-10-6-5-9-24(25)29/h3-14,26,30H,2,15-19H2,1H3.
What are the key properties of 3-[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]anilino]-2-propyl-3H-isoindol-1-one?
3-[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]anilino]-2-propyl-3H-isoindol-1-one has a molecular weight of 489.02 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]anilino]-2-propyl-3H-isoindol-1-one is sourced from PubChem (CID 42663413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).