3-[4-(4-benzhydrylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one

C36H38N4O3 — CID 4645496

IUPAC3-[4-(4-benzhydrylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one
SMILESCOCCCN1C(=O)c2ccccc2C1Nc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C36H38N4O3/c1-43-26-10-21-40-34(31-15-8-9-16-32(31)36(40)42)37-30-19-17-29(18-20-30)35(41)39-24-22-38(23-25-39)33(27-11-4-2-5-12-27)28-13-6-3-7-14-28/h2-9,11-20,33-34,37H,10,21-26H2,1H3
InChIKeyZPYFXXGAJWCOPP-UHFFFAOYSA-N
MW574.73 g/mol
LogP5.84
Rot. Bonds10

About 3-[4-(4-benzhydrylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one

3-[4-(4-benzhydrylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one (PubChem CID 4645496) has the molecular formula C36H38N4O3 and a molecular weight of 574.73 g/mol. Its IUPAC name is 3-[4-(4-benzhydrylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name3-[4-(4-benzhydrylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one
PubChem CID4645496
Molecular FormulaC36H38N4O3
Molecular Weight574.73 g/mol
Exact Mass574.29
IUPAC Name3-[4-(4-benzhydrylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one
SMILESCOCCCN1C(=O)c2ccccc2C1Nc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C36H38N4O3/c1-43-26-10-21-40-34(31-15-8-9-16-32(31)36(40)42)37-30-19-17-29(18-20-30)35(41)39-24-22-38(23-25-39)33(27-11-4-2-5-12-27)28-13-6-3-7-14-28/h2-9,11-20,33-34,37H,10,21-26H2,1H3
InChIKeyZPYFXXGAJWCOPP-UHFFFAOYSA-N
XLogP5.84
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.73
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-benzhydrylpiperazine-1-carbonyl)anilino]-2-(3-ethoxypropyl)-3H-isoindol-1-one
CID 42663449
(3S)-2-(2-methoxyethyl)-3-[4-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one
CID 7307023
3-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one
CID 3546443
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
3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]anilino]-2-(2-methoxyethyl)-3H-isoindol-1-one
CID 42663529
N-ethoxy-4-[[2-(2-methoxyethyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 42765872
ethyl 1-[4-[[2-(2-methoxyethyl)-3-oxo-1H-isoindol-1-yl]amino]benzoyl]piperidine-3-carboxylate
CID 42663516
4-[[2-(2-methoxyethyl)-3-oxo-1H-isoindol-1-yl]amino]-N-propylbenzamide
CID 42663508
N-cyclopropyl-4-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 42663465
ethyl 1-[3-[[2-(3-methoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzoyl]piperidine-3-carboxylate
CID 3582866
3-[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]anilino]-2-propyl-3H-isoindol-1-one
CID 42663413

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-benzhydrylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one?
The IUPAC name of 3-[4-(4-benzhydrylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one (CID 4645496) is 3-[4-(4-benzhydrylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one.
What is the SMILES notation for 3-[4-(4-benzhydrylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one?
The canonical SMILES for 3-[4-(4-benzhydrylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one is COCCCN1C(=O)c2ccccc2C1Nc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 3-[4-(4-benzhydrylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one?
The InChIKey is ZPYFXXGAJWCOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O3/c1-43-26-10-21-40-34(31-15-8-9-16-32(31)36(40)42)37-30-19-17-29(18-20-30)35(41)39-24-22-38(23-25-39)33(27-11-4-2-5-12-27)28-13-6-3-7-14-28/h2-9,11-20,33-34,37H,10,21-26H2,1H3.
What are the key properties of 3-[4-(4-benzhydrylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one?
3-[4-(4-benzhydrylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one has a molecular weight of 574.73 g/mol, XLogP of 5.84, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-benzhydrylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one is sourced from PubChem (CID 4645496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).