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

C27H30N4O2 — CID 16965481

IUPACN-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide
SMILESCc1ccc(OCCCCn2c(C(C)NC(=O)c3ccncc3)nc3ccccc32)cc1C
InChIInChI=1S/C27H30N4O2/c1-19-10-11-23(18-20(19)2)33-17-7-6-16-31-25-9-5-4-8-24(25)30-26(31)21(3)29-27(32)22-12-14-28-15-13-22/h4-5,8-15,18,21H,6-7,16-17H2,1-3H3,(H,29,32)
InChIKeyVNEHVRXBCNMMJL-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.40
Rot. Bonds9

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

N-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide (PubChem CID 16965481) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is N-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide
PubChem CID16965481
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC NameN-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide
SMILESCc1ccc(OCCCCn2c(C(C)NC(=O)c3ccncc3)nc3ccccc32)cc1C
InChIInChI=1S/C27H30N4O2/c1-19-10-11-23(18-20(19)2)33-17-7-6-16-31-25-9-5-4-8-24(25)30-26(31)21(3)29-27(32)22-12-14-28-15-13-22/h4-5,8-15,18,21H,6-7,16-17H2,1-3H3,(H,29,32)
InChIKeyVNEHVRXBCNMMJL-UHFFFAOYSA-N
XLogP5.40
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.40
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-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-3-carboxamide
CID 16963861
N-[1-[1-(4-phenoxybutyl)benzimidazol-2-yl]ethyl]pyridine-4-carboxamide
CID 16965467
N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide
CID 16965453
N-[1-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide
CID 16965428
N-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide
CID 16967574
N-[[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]pyridine-4-carboxamide
CID 16965643
N-[1-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide
CID 17009735
N-[1-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]propanamide
CID 16968651
N-[1-(1-heptylbenzimidazol-2-yl)ethyl]pyridine-4-carboxamide
CID 16965375
N-[1-(1-nonylbenzimidazol-2-yl)ethyl]pyridine-4-carboxamide
CID 16965377
4-methoxy-N-[1-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009703
N-[1-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide
CID 17009723

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide?
The IUPAC name of N-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide (CID 16965481) is N-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide?
The canonical SMILES for N-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide is Cc1ccc(OCCCCn2c(C(C)NC(=O)c3ccncc3)nc3ccccc32)cc1C.
What is the InChIKey of N-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide?
The InChIKey is VNEHVRXBCNMMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-19-10-11-23(18-20(19)2)33-17-7-6-16-31-25-9-5-4-8-24(25)30-26(31)21(3)29-27(32)22-12-14-28-15-13-22/h4-5,8-15,18,21H,6-7,16-17H2,1-3H3,(H,29,32).
What are the key properties of N-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide?
N-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide has a molecular weight of 442.56 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 16965481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).