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

C30H34N4O3 — CID 42766321

IUPAC3-[3-(4-benzylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one
SMILESCOCCCN1C(=O)c2ccccc2C1Nc1cccc(C(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C30H34N4O3/c1-37-20-8-15-34-28(26-13-5-6-14-27(26)30(34)36)31-25-12-7-11-24(21-25)29(35)33-18-16-32(17-19-33)22-23-9-3-2-4-10-23/h2-7,9-14,21,28,31H,8,15-20,22H2,1H3
InChIKeyPXRCAWVXXANGSW-UHFFFAOYSA-N
MW498.63 g/mol
LogP4.25
Rot. Bonds9

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

3-[3-(4-benzylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one (PubChem CID 42766321) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is 3-[3-(4-benzylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name3-[3-(4-benzylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one
PubChem CID42766321
Molecular FormulaC30H34N4O3
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC Name3-[3-(4-benzylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one
SMILESCOCCCN1C(=O)c2ccccc2C1Nc1cccc(C(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C30H34N4O3/c1-37-20-8-15-34-28(26-13-5-6-14-27(26)30(34)36)31-25-12-7-11-24(21-25)29(35)33-18-16-32(17-19-33)22-23-9-3-2-4-10-23/h2-7,9-14,21,28,31H,8,15-20,22H2,1H3
InChIKeyPXRCAWVXXANGSW-UHFFFAOYSA-N
XLogP4.25
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.25
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

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
3-[4-(4-benzhydrylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one
CID 4645496
(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
3-[3-(4-acetylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one
CID 3944177
(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
3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]anilino]-2-(2-methoxyethyl)-3H-isoindol-1-one
CID 42663529
N-ethoxy-3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 5237810
(3R)-3-[4-(4-benzylpiperazine-1-carbonyl)anilino]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one
CID 98404370
3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-propan-2-ylbenzamide
CID 4260324

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-benzylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one?
The IUPAC name of 3-[3-(4-benzylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one (CID 42766321) is 3-[3-(4-benzylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one.
What is the SMILES notation for 3-[3-(4-benzylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one?
The canonical SMILES for 3-[3-(4-benzylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one is COCCCN1C(=O)c2ccccc2C1Nc1cccc(C(=O)N2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of 3-[3-(4-benzylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one?
The InChIKey is PXRCAWVXXANGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-37-20-8-15-34-28(26-13-5-6-14-27(26)30(34)36)31-25-12-7-11-24(21-25)29(35)33-18-16-32(17-19-33)22-23-9-3-2-4-10-23/h2-7,9-14,21,28,31H,8,15-20,22H2,1H3.
What are the key properties of 3-[3-(4-benzylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one?
3-[3-(4-benzylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one has a molecular weight of 498.63 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-benzylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one is sourced from PubChem (CID 42766321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).