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

C37H40N4O3 — CID 42663449

IUPAC3-[4-(4-benzhydrylpiperazine-1-carbonyl)anilino]-2-(3-ethoxypropyl)-3H-isoindol-1-one
SMILESCCOCCCN1C(=O)c2ccccc2C1Nc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C37H40N4O3/c1-2-44-27-11-22-41-35(32-16-9-10-17-33(32)37(41)43)38-31-20-18-30(19-21-31)36(42)40-25-23-39(24-26-40)34(28-12-5-3-6-13-28)29-14-7-4-8-15-29/h3-10,12-21,34-35,38H,2,11,22-27H2,1H3
InChIKeyXZXGILBNFCRPBX-UHFFFAOYSA-N
MW588.75 g/mol
LogP6.23
Rot. Bonds11

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

3-[4-(4-benzhydrylpiperazine-1-carbonyl)anilino]-2-(3-ethoxypropyl)-3H-isoindol-1-one (PubChem CID 42663449) has the molecular formula C37H40N4O3 and a molecular weight of 588.75 g/mol. Its IUPAC name is 3-[4-(4-benzhydrylpiperazine-1-carbonyl)anilino]-2-(3-ethoxypropyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name3-[4-(4-benzhydrylpiperazine-1-carbonyl)anilino]-2-(3-ethoxypropyl)-3H-isoindol-1-one
PubChem CID42663449
Molecular FormulaC37H40N4O3
Molecular Weight588.75 g/mol
Exact Mass588.31
IUPAC Name3-[4-(4-benzhydrylpiperazine-1-carbonyl)anilino]-2-(3-ethoxypropyl)-3H-isoindol-1-one
SMILESCCOCCCN1C(=O)c2ccccc2C1Nc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C37H40N4O3/c1-2-44-27-11-22-41-35(32-16-9-10-17-33(32)37(41)43)38-31-20-18-30(19-21-31)36(42)40-25-23-39(24-26-40)34(28-12-5-3-6-13-28)29-14-7-4-8-15-29/h3-10,12-21,34-35,38H,2,11,22-27H2,1H3
InChIKeyXZXGILBNFCRPBX-UHFFFAOYSA-N
XLogP6.23
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.75
LogP ≤ 56.23
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-benzhydrylpiperazine-1-carbonyl)anilino]-2-(3-ethoxypropyl)-3H-isoindol-1-one?
The IUPAC name of 3-[4-(4-benzhydrylpiperazine-1-carbonyl)anilino]-2-(3-ethoxypropyl)-3H-isoindol-1-one (CID 42663449) is 3-[4-(4-benzhydrylpiperazine-1-carbonyl)anilino]-2-(3-ethoxypropyl)-3H-isoindol-1-one.
What is the SMILES notation for 3-[4-(4-benzhydrylpiperazine-1-carbonyl)anilino]-2-(3-ethoxypropyl)-3H-isoindol-1-one?
The canonical SMILES for 3-[4-(4-benzhydrylpiperazine-1-carbonyl)anilino]-2-(3-ethoxypropyl)-3H-isoindol-1-one is CCOCCCN1C(=O)c2ccccc2C1Nc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 3-[4-(4-benzhydrylpiperazine-1-carbonyl)anilino]-2-(3-ethoxypropyl)-3H-isoindol-1-one?
The InChIKey is XZXGILBNFCRPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O3/c1-2-44-27-11-22-41-35(32-16-9-10-17-33(32)37(41)43)38-31-20-18-30(19-21-31)36(42)40-25-23-39(24-26-40)34(28-12-5-3-6-13-28)29-14-7-4-8-15-29/h3-10,12-21,34-35,38H,2,11,22-27H2,1H3.
What are the key properties of 3-[4-(4-benzhydrylpiperazine-1-carbonyl)anilino]-2-(3-ethoxypropyl)-3H-isoindol-1-one?
3-[4-(4-benzhydrylpiperazine-1-carbonyl)anilino]-2-(3-ethoxypropyl)-3H-isoindol-1-one has a molecular weight of 588.75 g/mol, XLogP of 6.23, 11 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-ethoxypropyl)-3H-isoindol-1-one is sourced from PubChem (CID 42663449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).