3-methyl-N-[1-[1-(4-phenoxybutyl)benzimidazol-2-yl]ethyl]benzamide

C27H29N3O2 — CID 16967105

IUPAC3-methyl-N-[1-[1-(4-phenoxybutyl)benzimidazol-2-yl]ethyl]benzamide
SMILESCc1cccc(C(=O)NC(C)c2nc3ccccc3n2CCCCOc2ccccc2)c1
InChIInChI=1S/C27H29N3O2/c1-20-11-10-12-22(19-20)27(31)28-21(2)26-29-24-15-6-7-16-25(24)30(26)17-8-9-18-32-23-13-4-3-5-14-23/h3-7,10-16,19,21H,8-9,17-18H2,1-2H3,(H,28,31)
InChIKeyNUCQESCDDIWJEG-UHFFFAOYSA-N
MW427.55 g/mol
LogP5.69
Rot. Bonds9

About 3-methyl-N-[1-[1-(4-phenoxybutyl)benzimidazol-2-yl]ethyl]benzamide

3-methyl-N-[1-[1-(4-phenoxybutyl)benzimidazol-2-yl]ethyl]benzamide (PubChem CID 16967105) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 3-methyl-N-[1-[1-(4-phenoxybutyl)benzimidazol-2-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[1-[1-(4-phenoxybutyl)benzimidazol-2-yl]ethyl]benzamide
PubChem CID16967105
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name3-methyl-N-[1-[1-(4-phenoxybutyl)benzimidazol-2-yl]ethyl]benzamide
SMILESCc1cccc(C(=O)NC(C)c2nc3ccccc3n2CCCCOc2ccccc2)c1
InChIInChI=1S/C27H29N3O2/c1-20-11-10-12-22(19-20)27(31)28-21(2)26-29-24-15-6-7-16-25(24)30(26)17-8-9-18-32-23-13-4-3-5-14-23/h3-7,10-16,19,21H,8-9,17-18H2,1-2H3,(H,28,31)
InChIKeyNUCQESCDDIWJEG-UHFFFAOYSA-N
XLogP5.69
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-methylbenzamide
CID 16967125
4-methyl-N-[1-[1-(3-phenoxypropyl)benzimidazol-2-yl]ethyl]benzamide
CID 16967236
3-chloro-N-[1-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 17010498
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-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide
CID 16619279
N-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide
CID 17010184
N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-chlorobenzamide
CID 17010530
3-methyl-N-[[1-(3-phenoxypropyl)benzimidazol-2-yl]methyl]benzamide
CID 17007320
N-[1-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 16967407
methyl 2-[2-[1-[(3-methylbenzoyl)amino]ethyl]benzimidazol-1-yl]acetate
CID 16967151
N-[(1S)-1-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide
CID 42100853

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[1-[1-(4-phenoxybutyl)benzimidazol-2-yl]ethyl]benzamide?
The IUPAC name of 3-methyl-N-[1-[1-(4-phenoxybutyl)benzimidazol-2-yl]ethyl]benzamide (CID 16967105) is 3-methyl-N-[1-[1-(4-phenoxybutyl)benzimidazol-2-yl]ethyl]benzamide.
What is the SMILES notation for 3-methyl-N-[1-[1-(4-phenoxybutyl)benzimidazol-2-yl]ethyl]benzamide?
The canonical SMILES for 3-methyl-N-[1-[1-(4-phenoxybutyl)benzimidazol-2-yl]ethyl]benzamide is Cc1cccc(C(=O)NC(C)c2nc3ccccc3n2CCCCOc2ccccc2)c1.
What is the InChIKey of 3-methyl-N-[1-[1-(4-phenoxybutyl)benzimidazol-2-yl]ethyl]benzamide?
The InChIKey is NUCQESCDDIWJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-20-11-10-12-22(19-20)27(31)28-21(2)26-29-24-15-6-7-16-25(24)30(26)17-8-9-18-32-23-13-4-3-5-14-23/h3-7,10-16,19,21H,8-9,17-18H2,1-2H3,(H,28,31).
What are the key properties of 3-methyl-N-[1-[1-(4-phenoxybutyl)benzimidazol-2-yl]ethyl]benzamide?
3-methyl-N-[1-[1-(4-phenoxybutyl)benzimidazol-2-yl]ethyl]benzamide has a molecular weight of 427.55 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[1-[1-(4-phenoxybutyl)benzimidazol-2-yl]ethyl]benzamide is sourced from PubChem (CID 16967105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).