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

C27H30N4O2 — CID 16965958

IUPACN-[2-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide
SMILESCc1ccc(C)c(OCCCCn2c(CCNC(=O)c3ccncc3)nc3ccccc32)c1
InChIInChI=1S/C27H30N4O2/c1-20-9-10-21(2)25(19-20)33-18-6-5-17-31-24-8-4-3-7-23(24)30-26(31)13-16-29-27(32)22-11-14-28-15-12-22/h3-4,7-12,14-15,19H,5-6,13,16-18H2,1-2H3,(H,29,32)
InChIKeyLXVRGQNSXGWGDM-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.88
Rot. Bonds10

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

N-[2-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide (PubChem CID 16965958) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is N-[2-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide
PubChem CID16965958
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC NameN-[2-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide
SMILESCc1ccc(C)c(OCCCCn2c(CCNC(=O)c3ccncc3)nc3ccccc32)c1
InChIInChI=1S/C27H30N4O2/c1-20-9-10-21(2)25(19-20)33-18-6-5-17-31-24-8-4-3-7-23(24)30-26(31)13-16-29-27(32)22-11-14-28-15-12-22/h3-4,7-12,14-15,19H,5-6,13,16-18H2,1-2H3,(H,29,32)
InChIKeyLXVRGQNSXGWGDM-UHFFFAOYSA-N
XLogP4.88
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.88
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-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 16975810
N-[2-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide
CID 16965962
4-bromo-N-[3-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide
CID 16984820
N-[[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-4-methylbenzamide
CID 17007205
3-chloro-N-[2-[1-[3-(2,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 16977974
N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 16975813
N-[5-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide
CID 16991913
N-[2-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide
CID 16965970
N-[5-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2,4-dimethylbenzamide
CID 16989701
N-[2-[1-[3-(2,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(2-methylphenyl)acetamide
CID 16979146
N-[2-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide
CID 16965931
N-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide
CID 16976624

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide?
The IUPAC name of N-[2-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide (CID 16965958) is N-[2-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[2-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide?
The canonical SMILES for N-[2-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide is Cc1ccc(C)c(OCCCCn2c(CCNC(=O)c3ccncc3)nc3ccccc32)c1.
What is the InChIKey of N-[2-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide?
The InChIKey is LXVRGQNSXGWGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-20-9-10-21(2)25(19-20)33-18-6-5-17-31-24-8-4-3-7-23(24)30-26(31)13-16-29-27(32)22-11-14-28-15-12-22/h3-4,7-12,14-15,19H,5-6,13,16-18H2,1-2H3,(H,29,32).
What are the key properties of N-[2-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide?
N-[2-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide has a molecular weight of 442.56 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 16965958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).