3-[3-(4-benzylpiperidine-1-carbonyl)anilino]-2-(3-ethoxypropyl)-3H-isoindol-1-one

C32H37N3O3 — CID 42766347

IUPAC3-[3-(4-benzylpiperidine-1-carbonyl)anilino]-2-(3-ethoxypropyl)-3H-isoindol-1-one
SMILESCCOCCCN1C(=O)c2ccccc2C1Nc1cccc(C(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C32H37N3O3/c1-2-38-21-9-18-35-30(28-14-6-7-15-29(28)32(35)37)33-27-13-8-12-26(23-27)31(36)34-19-16-25(17-20-34)22-24-10-4-3-5-11-24/h3-8,10-15,23,25,30,33H,2,9,16-22H2,1H3
InChIKeyHTCZFGCNQBWDQI-UHFFFAOYSA-N
MW511.67 g/mol
LogP5.77
Rot. Bonds10

About 3-[3-(4-benzylpiperidine-1-carbonyl)anilino]-2-(3-ethoxypropyl)-3H-isoindol-1-one

3-[3-(4-benzylpiperidine-1-carbonyl)anilino]-2-(3-ethoxypropyl)-3H-isoindol-1-one (PubChem CID 42766347) has the molecular formula C32H37N3O3 and a molecular weight of 511.67 g/mol. Its IUPAC name is 3-[3-(4-benzylpiperidine-1-carbonyl)anilino]-2-(3-ethoxypropyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name3-[3-(4-benzylpiperidine-1-carbonyl)anilino]-2-(3-ethoxypropyl)-3H-isoindol-1-one
PubChem CID42766347
Molecular FormulaC32H37N3O3
Molecular Weight511.67 g/mol
Exact Mass511.28
IUPAC Name3-[3-(4-benzylpiperidine-1-carbonyl)anilino]-2-(3-ethoxypropyl)-3H-isoindol-1-one
SMILESCCOCCCN1C(=O)c2ccccc2C1Nc1cccc(C(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C32H37N3O3/c1-2-38-21-9-18-35-30(28-14-6-7-15-29(28)32(35)37)33-27-13-8-12-26(23-27)31(36)34-19-16-25(17-20-34)22-24-10-4-3-5-11-24/h3-8,10-15,23,25,30,33H,2,9,16-22H2,1H3
InChIKeyHTCZFGCNQBWDQI-UHFFFAOYSA-N
XLogP5.77
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-(4-benzylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one
CID 42766321
2-(3-methoxypropyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one
CID 3944316
N-ethoxy-3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 5237810
3-[3-(4-acetylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one
CID 3944177
3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-propan-2-ylbenzamide
CID 4260324
N-butyl-3-[[(1S)-2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 7356595
3-[4-(4-benzhydrylpiperazine-1-carbonyl)anilino]-2-(3-ethoxypropyl)-3H-isoindol-1-one
CID 42663449
(3S)-3-[3-(4-ethylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one
CID 1196795
ethyl 1-[3-[[2-(3-methoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzoyl]piperidine-3-carboxylate
CID 3582866
N-[5-(diethylamino)pentan-2-yl]-3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 4316464
N-cyclopropyl-4-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 42663465
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-[3-(4-benzylpiperidine-1-carbonyl)anilino]-2-(3-ethoxypropyl)-3H-isoindol-1-one?
The IUPAC name of 3-[3-(4-benzylpiperidine-1-carbonyl)anilino]-2-(3-ethoxypropyl)-3H-isoindol-1-one (CID 42766347) is 3-[3-(4-benzylpiperidine-1-carbonyl)anilino]-2-(3-ethoxypropyl)-3H-isoindol-1-one.
What is the SMILES notation for 3-[3-(4-benzylpiperidine-1-carbonyl)anilino]-2-(3-ethoxypropyl)-3H-isoindol-1-one?
The canonical SMILES for 3-[3-(4-benzylpiperidine-1-carbonyl)anilino]-2-(3-ethoxypropyl)-3H-isoindol-1-one is CCOCCCN1C(=O)c2ccccc2C1Nc1cccc(C(=O)N2CCC(Cc3ccccc3)CC2)c1.
What is the InChIKey of 3-[3-(4-benzylpiperidine-1-carbonyl)anilino]-2-(3-ethoxypropyl)-3H-isoindol-1-one?
The InChIKey is HTCZFGCNQBWDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O3/c1-2-38-21-9-18-35-30(28-14-6-7-15-29(28)32(35)37)33-27-13-8-12-26(23-27)31(36)34-19-16-25(17-20-34)22-24-10-4-3-5-11-24/h3-8,10-15,23,25,30,33H,2,9,16-22H2,1H3.
What are the key properties of 3-[3-(4-benzylpiperidine-1-carbonyl)anilino]-2-(3-ethoxypropyl)-3H-isoindol-1-one?
3-[3-(4-benzylpiperidine-1-carbonyl)anilino]-2-(3-ethoxypropyl)-3H-isoindol-1-one has a molecular weight of 511.67 g/mol, XLogP of 5.77, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-benzylpiperidine-1-carbonyl)anilino]-2-(3-ethoxypropyl)-3H-isoindol-1-one is sourced from PubChem (CID 42766347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).