1-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide

C30H34FN5O3 — CID 67011557

IUPAC1-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide
SMILESCN1CCN(CCCNC(=O)c2ccc3c(c2)ncn3-c2ccc(OCCOc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C30H34FN5O3/c1-34-15-17-35(18-16-34)14-2-13-32-30(37)23-3-12-29-28(21-23)33-22-36(29)25-6-10-27(11-7-25)39-20-19-38-26-8-4-24(31)5-9-26/h3-12,21-22H,2,13-20H2,1H3,(H,32,37)
InChIKeyGDFUSEWQHYXYHK-UHFFFAOYSA-N
MW531.63 g/mol
LogP3.99
Rot. Bonds11

About 1-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide

1-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide (PubChem CID 67011557) has the molecular formula C30H34FN5O3 and a molecular weight of 531.63 g/mol. Its IUPAC name is 1-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide
PubChem CID67011557
Molecular FormulaC30H34FN5O3
Molecular Weight531.63 g/mol
Exact Mass531.26
IUPAC Name1-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide
SMILESCN1CCN(CCCNC(=O)c2ccc3c(c2)ncn3-c2ccc(OCCOc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C30H34FN5O3/c1-34-15-17-35(18-16-34)14-2-13-32-30(37)23-3-12-29-28(21-23)33-22-36(29)25-6-10-27(11-7-25)39-20-19-38-26-8-4-24(31)5-9-26/h3-12,21-22H,2,13-20H2,1H3,(H,32,37)
InChIKeyGDFUSEWQHYXYHK-UHFFFAOYSA-N
XLogP3.99
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.63
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide?
The IUPAC name of 1-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide (CID 67011557) is 1-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide is CN1CCN(CCCNC(=O)c2ccc3c(c2)ncn3-c2ccc(OCCOc3ccc(F)cc3)cc2)CC1.
What is the InChIKey of 1-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide?
The InChIKey is GDFUSEWQHYXYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O3/c1-34-15-17-35(18-16-34)14-2-13-32-30(37)23-3-12-29-28(21-23)33-22-36(29)25-6-10-27(11-7-25)39-20-19-38-26-8-4-24(31)5-9-26/h3-12,21-22H,2,13-20H2,1H3,(H,32,37).
What are the key properties of 1-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide?
1-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide has a molecular weight of 531.63 g/mol, XLogP of 3.99, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 67011557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).