N-[1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]formamide

C21H25N3O2 — CID 2987533

IUPACN-[1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]formamide
SMILESCc1cccc(OCCCCn2c(C(C)NC=O)nc3ccccc32)c1
InChIInChI=1S/C21H25N3O2/c1-16-8-7-9-18(14-16)26-13-6-5-12-24-20-11-4-3-10-19(20)23-21(24)17(2)22-15-25/h3-4,7-11,14-15,17H,5-6,12-13H2,1-2H3,(H,22,25)
InChIKeyGCLCHIPUPAWVQI-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.01
Rot. Bonds9

About N-[1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]formamide

N-[1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]formamide (PubChem CID 2987533) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is N-[1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]formamide.

Molecular Properties

Compound NameN-[1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]formamide
PubChem CID2987533
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC NameN-[1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]formamide
SMILESCc1cccc(OCCCCn2c(C(C)NC=O)nc3ccccc32)c1
InChIInChI=1S/C21H25N3O2/c1-16-8-7-9-18(14-16)26-13-6-5-12-24-20-11-4-3-10-19(20)23-21(24)17(2)22-15-25/h3-4,7-11,14-15,17H,5-6,12-13H2,1-2H3,(H,22,25)
InChIKeyGCLCHIPUPAWVQI-UHFFFAOYSA-N
XLogP4.01
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]formamide
CID 7366416
N-[(1S)-1-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]formamide
CID 7366573
N-[(1S)-1-[1-(3-phenoxypropyl)benzimidazol-2-yl]ethyl]formamide
CID 7366372
N-[1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide
CID 16619279
3-methyl-N-[1-[1-(4-phenoxybutyl)benzimidazol-2-yl]ethyl]benzamide
CID 16967105
N-[(1R)-1-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]ethyl]formamide
CID 7366479
N-[(1S)-1-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide
CID 42100853
N-[1-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-phenoxyacetamide
CID 16971767
1-[4-(3-methylphenoxy)butyl]-2-[phenyl(phenylsulfanyl)methyl]benzimidazole
CID 18878382
1-[4-(3,5-dimethylphenoxy)butyl]-2-propan-2-ylbenzimidazole
CID 16996565
1-[4-(4-methylphenoxy)butyl]-2-[1-(3-methylphenoxy)propyl]benzimidazole
CID 18877885
N-[1-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-methylbenzamide
CID 16967125

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]formamide?
The IUPAC name of N-[1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]formamide (CID 2987533) is N-[1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]formamide.
What is the SMILES notation for N-[1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]formamide?
The canonical SMILES for N-[1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]formamide is Cc1cccc(OCCCCn2c(C(C)NC=O)nc3ccccc32)c1.
What is the InChIKey of N-[1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]formamide?
The InChIKey is GCLCHIPUPAWVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-16-8-7-9-18(14-16)26-13-6-5-12-24-20-11-4-3-10-19(20)23-21(24)17(2)22-15-25/h3-4,7-11,14-15,17H,5-6,12-13H2,1-2H3,(H,22,25).
What are the key properties of N-[1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]formamide?
N-[1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]formamide has a molecular weight of 351.45 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]formamide is sourced from PubChem (CID 2987533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).