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

C24H30N4O2 — CID 1196795

IUPAC(3S)-3-[3-(4-ethylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one
SMILESCCCN1C(=O)c2ccccc2[C@H]1Nc1cccc(C(=O)N2CCN(CC)CC2)c1
InChIInChI=1S/C24H30N4O2/c1-3-12-28-22(20-10-5-6-11-21(20)24(28)30)25-19-9-7-8-18(17-19)23(29)27-15-13-26(4-2)14-16-27/h5-11,17,22,25H,3-4,12-16H2,1-2H3/t22-/m0/s1
InChIKeyWYZHFLGSQABMEK-QFIPXVFZSA-N
MW406.53 g/mol
LogP3.44
Rot. Bonds6

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

(3S)-3-[3-(4-ethylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one (PubChem CID 1196795) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is (3S)-3-[3-(4-ethylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-3-[3-(4-ethylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one
PubChem CID1196795
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name(3S)-3-[3-(4-ethylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one
SMILESCCCN1C(=O)c2ccccc2[C@H]1Nc1cccc(C(=O)N2CCN(CC)CC2)c1
InChIInChI=1S/C24H30N4O2/c1-3-12-28-22(20-10-5-6-11-21(20)24(28)30)25-19-9-7-8-18(17-19)23(29)27-15-13-26(4-2)14-16-27/h5-11,17,22,25H,3-4,12-16H2,1-2H3/t22-/m0/s1
InChIKeyWYZHFLGSQABMEK-QFIPXVFZSA-N
XLogP3.44
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(4-acetylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one
CID 3944177
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-benzylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one
CID 42766321
N-hexyl-3-[[(1S)-3-oxo-2-propyl-1H-isoindol-1-yl]amino]benzamide
CID 7230924
3-[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]anilino]-2-propyl-3H-isoindol-1-one
CID 42663413
3-[3-(4-benzylpiperidine-1-carbonyl)anilino]-2-(3-ethoxypropyl)-3H-isoindol-1-one
CID 42766347
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
(3S)-2-(2-methoxyethyl)-3-[4-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one
CID 7307023
ethyl 1-[3-[[2-(3-methoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzoyl]piperidine-3-carboxylate
CID 3582866
N-butan-2-yl-4-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]benzamide
CID 42765808

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(4-ethylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one?
The IUPAC name of (3S)-3-[3-(4-ethylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one (CID 1196795) is (3S)-3-[3-(4-ethylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one.
What is the SMILES notation for (3S)-3-[3-(4-ethylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one?
The canonical SMILES for (3S)-3-[3-(4-ethylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one is CCCN1C(=O)c2ccccc2[C@H]1Nc1cccc(C(=O)N2CCN(CC)CC2)c1.
What is the InChIKey of (3S)-3-[3-(4-ethylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one?
The InChIKey is WYZHFLGSQABMEK-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-3-12-28-22(20-10-5-6-11-21(20)24(28)30)25-19-9-7-8-18(17-19)23(29)27-15-13-26(4-2)14-16-27/h5-11,17,22,25H,3-4,12-16H2,1-2H3/t22-/m0/s1.
What are the key properties of (3S)-3-[3-(4-ethylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one?
(3S)-3-[3-(4-ethylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one has a molecular weight of 406.53 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(4-ethylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one is sourced from PubChem (CID 1196795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).