N-[3-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]propyl]pyridine-4-carboxamide

C25H25ClN4O2 — CID 16966076

IUPACN-[3-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]propyl]pyridine-4-carboxamide
SMILESCc1cc(OCCn2c(CCCNC(=O)c3ccncc3)nc3ccccc32)ccc1Cl
InChIInChI=1S/C25H25ClN4O2/c1-18-17-20(8-9-21(18)26)32-16-15-30-23-6-3-2-5-22(23)29-24(30)7-4-12-28-25(31)19-10-13-27-14-11-19/h2-3,5-6,8-11,13-14,17H,4,7,12,15-16H2,1H3,(H,28,31)
InChIKeyWSQQXPOGGLIRJL-UHFFFAOYSA-N
MW448.95 g/mol
LogP4.83
Rot. Bonds9

About N-[3-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]propyl]pyridine-4-carboxamide

N-[3-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]propyl]pyridine-4-carboxamide (PubChem CID 16966076) has the molecular formula C25H25ClN4O2 and a molecular weight of 448.95 g/mol. Its IUPAC name is N-[3-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]propyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]propyl]pyridine-4-carboxamide
PubChem CID16966076
Molecular FormulaC25H25ClN4O2
Molecular Weight448.95 g/mol
Exact Mass448.17
IUPAC NameN-[3-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]propyl]pyridine-4-carboxamide
SMILESCc1cc(OCCn2c(CCCNC(=O)c3ccncc3)nc3ccccc32)ccc1Cl
InChIInChI=1S/C25H25ClN4O2/c1-18-17-20(8-9-21(18)26)32-16-15-30-23-6-3-2-5-22(23)29-24(30)7-4-12-28-25(31)19-10-13-27-14-11-19/h2-3,5-6,8-11,13-14,17H,4,7,12,15-16H2,1H3,(H,28,31)
InChIKeyWSQQXPOGGLIRJL-UHFFFAOYSA-N
XLogP4.83
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 54.83
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

N-[2-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide
CID 16965970
N-[3-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide
CID 16982406
4-bromo-N-[5-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide
CID 16991601
4-bromo-N-[2-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide
CID 16977495
2-chloro-N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide
CID 16982786
N-[3-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide
CID 16980598
N-[5-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide
CID 16988523
N-[5-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide
CID 16988847
N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide
CID 16981501
N-[3-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]pyridine-2-carboxamide
CID 16966276
N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(2-chlorophenyl)acetamide
CID 16985303
2-chloro-N-[5-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide
CID 16989875

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]propyl]pyridine-4-carboxamide?
The IUPAC name of N-[3-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]propyl]pyridine-4-carboxamide (CID 16966076) is N-[3-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]propyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]propyl]pyridine-4-carboxamide?
The canonical SMILES for N-[3-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]propyl]pyridine-4-carboxamide is Cc1cc(OCCn2c(CCCNC(=O)c3ccncc3)nc3ccccc32)ccc1Cl.
What is the InChIKey of N-[3-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]propyl]pyridine-4-carboxamide?
The InChIKey is WSQQXPOGGLIRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2/c1-18-17-20(8-9-21(18)26)32-16-15-30-23-6-3-2-5-22(23)29-24(30)7-4-12-28-25(31)19-10-13-27-14-11-19/h2-3,5-6,8-11,13-14,17H,4,7,12,15-16H2,1H3,(H,28,31).
What are the key properties of N-[3-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]propyl]pyridine-4-carboxamide?
N-[3-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]propyl]pyridine-4-carboxamide has a molecular weight of 448.95 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]propyl]pyridine-4-carboxamide is sourced from PubChem (CID 16966076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).