N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide

C26H28N4O2 — CID 16965453

IUPACN-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide
SMILESCc1cc(C)cc(OCCCn2c(C(C)NC(=O)c3ccncc3)nc3ccccc32)c1
InChIInChI=1S/C26H28N4O2/c1-18-15-19(2)17-22(16-18)32-14-6-13-30-24-8-5-4-7-23(24)29-25(30)20(3)28-26(31)21-9-11-27-12-10-21/h4-5,7-12,15-17,20H,6,13-14H2,1-3H3,(H,28,31)
InChIKeyKFCOMIHPCVGVQT-UHFFFAOYSA-N
MW428.54 g/mol
LogP5.01
Rot. Bonds8

About N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide

N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide (PubChem CID 16965453) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide
PubChem CID16965453
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC NameN-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide
SMILESCc1cc(C)cc(OCCCn2c(C(C)NC(=O)c3ccncc3)nc3ccccc32)c1
InChIInChI=1S/C26H28N4O2/c1-18-15-19(2)17-22(16-18)32-14-6-13-30-24-8-5-4-7-23(24)29-25(30)20(3)28-26(31)21-9-11-27-12-10-21/h4-5,7-12,15-17,20H,6,13-14H2,1-3H3,(H,28,31)
InChIKeyKFCOMIHPCVGVQT-UHFFFAOYSA-N
XLogP5.01
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.54
LogP ≤ 55.01
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-[1-[1-(4-phenoxybutyl)benzimidazol-2-yl]ethyl]pyridine-4-carboxamide
CID 16965467
N-[1-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-3-carboxamide
CID 16963863
N-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide
CID 16965481
4-methyl-N-[1-[1-(3-phenoxypropyl)benzimidazol-2-yl]ethyl]benzamide
CID 16967236
2-chloro-N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 16967705
N-[1-(1-heptylbenzimidazol-2-yl)ethyl]pyridine-4-carboxamide
CID 16965375
N-[1-(1-nonylbenzimidazol-2-yl)ethyl]pyridine-4-carboxamide
CID 16965377
N-[1-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide
CID 16965428
N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-ethylbutanamide
CID 16969089
4-methoxy-N-[1-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009703
3-methyl-N-[1-[1-(4-phenoxybutyl)benzimidazol-2-yl]ethyl]benzamide
CID 16967105
N-[1-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]propanamide
CID 16968611

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide?
The IUPAC name of N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide (CID 16965453) is N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide?
The canonical SMILES for N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide is Cc1cc(C)cc(OCCCn2c(C(C)NC(=O)c3ccncc3)nc3ccccc32)c1.
What is the InChIKey of N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide?
The InChIKey is KFCOMIHPCVGVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-18-15-19(2)17-22(16-18)32-14-6-13-30-24-8-5-4-7-23(24)29-25(30)20(3)28-26(31)21-9-11-27-12-10-21/h4-5,7-12,15-17,20H,6,13-14H2,1-3H3,(H,28,31).
What are the key properties of N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide?
N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide has a molecular weight of 428.54 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 16965453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).