N-[(1,2-dimethylbenzimidazol-5-yl)methyl]-4-phenoxybutanamide

C20H23N3O2 — CID 110794764

IUPACN-[(1,2-dimethylbenzimidazol-5-yl)methyl]-4-phenoxybutanamide
SMILESCc1nc2cc(CNC(=O)CCCOc3ccccc3)ccc2n1C
InChIInChI=1S/C20H23N3O2/c1-15-22-18-13-16(10-11-19(18)23(15)2)14-21-20(24)9-6-12-25-17-7-4-3-5-8-17/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3,(H,21,24)
InChIKeyXKNHEJMXFJRZQS-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.36
Rot. Bonds7

About N-[(1,2-dimethylbenzimidazol-5-yl)methyl]-4-phenoxybutanamide

N-[(1,2-dimethylbenzimidazol-5-yl)methyl]-4-phenoxybutanamide (PubChem CID 110794764) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is N-[(1,2-dimethylbenzimidazol-5-yl)methyl]-4-phenoxybutanamide.

Molecular Properties

Compound NameN-[(1,2-dimethylbenzimidazol-5-yl)methyl]-4-phenoxybutanamide
PubChem CID110794764
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC NameN-[(1,2-dimethylbenzimidazol-5-yl)methyl]-4-phenoxybutanamide
SMILESCc1nc2cc(CNC(=O)CCCOc3ccccc3)ccc2n1C
InChIInChI=1S/C20H23N3O2/c1-15-22-18-13-16(10-11-19(18)23(15)2)14-21-20(24)9-6-12-25-17-7-4-3-5-8-17/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3,(H,21,24)
InChIKeyXKNHEJMXFJRZQS-UHFFFAOYSA-N
XLogP3.36
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.36
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

1-benzyl-3-[(1,2-dimethylbenzimidazol-5-yl)methyl]urea
CID 110775488
2-(1,2-dimethylbenzimidazol-5-yl)-N-[(3-methylphenyl)methyl]acetamide
CID 110773123
N-[(4-methoxyphenyl)methyl]-4-phenoxybutanamide
CID 2569863
methyl 2-[(1,2-dimethylbenzimidazol-5-yl)methylamino]-2-oxoacetate
CID 115142414
2-(1,2-dimethylbenzimidazol-5-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 110773124
N-[(1,2-dimethylbenzimidazol-5-yl)methyl]-2-methylbenzamide
CID 110785957
N-[2-(2-methylbenzimidazol-1-yl)ethyl]-4-phenoxybutanamide
CID 40716506
3-amino-N-[2-(1,2-dimethylbenzimidazol-5-yl)ethyl]propanamide
CID 115153026
N-[(1,2-dimethylbenzimidazol-5-yl)methyl]-2-ethylbutanamide
CID 110785953
1-[(1,2-dimethylbenzimidazol-5-yl)methyl]-3-(2,2-dimethylpropyl)urea
CID 110775493
2-(1,2-dimethylbenzimidazol-5-yl)ethylcarbamic acid
CID 115171173
N-[(1,2-dimethylbenzimidazol-5-yl)methyl]-2-ethoxypropanamide
CID 119059423

Frequently Asked Questions

What is the IUPAC name of N-[(1,2-dimethylbenzimidazol-5-yl)methyl]-4-phenoxybutanamide?
The IUPAC name of N-[(1,2-dimethylbenzimidazol-5-yl)methyl]-4-phenoxybutanamide (CID 110794764) is N-[(1,2-dimethylbenzimidazol-5-yl)methyl]-4-phenoxybutanamide.
What is the SMILES notation for N-[(1,2-dimethylbenzimidazol-5-yl)methyl]-4-phenoxybutanamide?
The canonical SMILES for N-[(1,2-dimethylbenzimidazol-5-yl)methyl]-4-phenoxybutanamide is Cc1nc2cc(CNC(=O)CCCOc3ccccc3)ccc2n1C.
What is the InChIKey of N-[(1,2-dimethylbenzimidazol-5-yl)methyl]-4-phenoxybutanamide?
The InChIKey is XKNHEJMXFJRZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-15-22-18-13-16(10-11-19(18)23(15)2)14-21-20(24)9-6-12-25-17-7-4-3-5-8-17/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3,(H,21,24).
What are the key properties of N-[(1,2-dimethylbenzimidazol-5-yl)methyl]-4-phenoxybutanamide?
N-[(1,2-dimethylbenzimidazol-5-yl)methyl]-4-phenoxybutanamide has a molecular weight of 337.42 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,2-dimethylbenzimidazol-5-yl)methyl]-4-phenoxybutanamide is sourced from PubChem (CID 110794764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).