N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylpyridine-3-carboxamide

C27H30N4O2 — CID 16964187

IUPACN-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylpyridine-3-carboxamide
SMILESCc1cc(C)cc(OCCCCn2c(CN(C)C(=O)c3cccnc3)nc3ccccc32)c1
InChIInChI=1S/C27H30N4O2/c1-20-15-21(2)17-23(16-20)33-14-7-6-13-31-25-11-5-4-10-24(25)29-26(31)19-30(3)27(32)22-9-8-12-28-18-22/h4-5,8-12,15-18H,6-7,13-14,19H2,1-3H3
InChIKeyZTOTYUVUIJUSCO-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.18
Rot. Bonds9

About N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylpyridine-3-carboxamide

N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylpyridine-3-carboxamide (PubChem CID 16964187) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylpyridine-3-carboxamide
PubChem CID16964187
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC NameN-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylpyridine-3-carboxamide
SMILESCc1cc(C)cc(OCCCCn2c(CN(C)C(=O)c3cccnc3)nc3ccccc32)c1
InChIInChI=1S/C27H30N4O2/c1-20-15-21(2)17-23(16-20)33-14-7-6-13-31-25-11-5-4-10-24(25)29-26(31)19-30(3)27(32)22-9-8-12-28-18-22/h4-5,8-12,15-18H,6-7,13-14,19H2,1-3H3
InChIKeyZTOTYUVUIJUSCO-UHFFFAOYSA-N
XLogP5.18
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.18
H-Bond Donors ≤ 50
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-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylpyridine-3-carboxamide
CID 16964193
N-[[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]methyl]-N-methylpyridine-3-carboxamide
CID 16964156
N-methyl-N-[[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]pyridine-3-carboxamide
CID 16964123
N-methyl-N-[[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]methyl]pyridine-3-carboxamide
CID 16964092
N-[[1-[2-[butyl(methyl)amino]-2-oxoethyl]benzimidazol-2-yl]methyl]-N-methylpyridine-3-carboxamide
CID 16964202
N-[1-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-3-carboxamide
CID 16963863
N-[3-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]pyridine-3-carboxamide
CID 16964479
N-methyl-N-[[1-(2-methylbutyl)benzimidazol-2-yl]methyl]pyridine-3-carboxamide
CID 16964075
N-methyl-N-[[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]methyl]pyridine-4-carboxamide
CID 16965763
N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylpropanamide
CID 17006302
N-[3-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]pyridine-3-carboxamide
CID 16964509
N-[[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylpyridine-2-carboxamide
CID 16966944

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylpyridine-3-carboxamide?
The IUPAC name of N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylpyridine-3-carboxamide (CID 16964187) is N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylpyridine-3-carboxamide?
The canonical SMILES for N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylpyridine-3-carboxamide is Cc1cc(C)cc(OCCCCn2c(CN(C)C(=O)c3cccnc3)nc3ccccc32)c1.
What is the InChIKey of N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylpyridine-3-carboxamide?
The InChIKey is ZTOTYUVUIJUSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-20-15-21(2)17-23(16-20)33-14-7-6-13-31-25-11-5-4-10-24(25)29-26(31)19-30(3)27(32)22-9-8-12-28-18-22/h4-5,8-12,15-18H,6-7,13-14,19H2,1-3H3.
What are the key properties of N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylpyridine-3-carboxamide?
N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylpyridine-3-carboxamide has a molecular weight of 442.56 g/mol, XLogP of 5.18, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 16964187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).