3-[[4-(benzimidazol-1-yl)phenyl]methylamino]-N-butan-2-ylpropanamide

C21H26N4O — CID 78894946

IUPAC3-[[4-(benzimidazol-1-yl)phenyl]methylamino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)CCNCc1ccc(-n2cnc3ccccc32)cc1
InChIInChI=1S/C21H26N4O/c1-3-16(2)24-21(26)12-13-22-14-17-8-10-18(11-9-17)25-15-23-19-6-4-5-7-20(19)25/h4-11,15-16,22H,3,12-14H2,1-2H3,(H,24,26)
InChIKeyVCNOIASNAFLZBX-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.42
Rot. Bonds8

About 3-[[4-(benzimidazol-1-yl)phenyl]methylamino]-N-butan-2-ylpropanamide

3-[[4-(benzimidazol-1-yl)phenyl]methylamino]-N-butan-2-ylpropanamide (PubChem CID 78894946) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 3-[[4-(benzimidazol-1-yl)phenyl]methylamino]-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name3-[[4-(benzimidazol-1-yl)phenyl]methylamino]-N-butan-2-ylpropanamide
PubChem CID78894946
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name3-[[4-(benzimidazol-1-yl)phenyl]methylamino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)CCNCc1ccc(-n2cnc3ccccc32)cc1
InChIInChI=1S/C21H26N4O/c1-3-16(2)24-21(26)12-13-22-14-17-8-10-18(11-9-17)25-15-23-19-6-4-5-7-20(19)25/h4-11,15-16,22H,3,12-14H2,1-2H3,(H,24,26)
InChIKeyVCNOIASNAFLZBX-UHFFFAOYSA-N
XLogP3.42
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(benzimidazol-1-yl)-N-butan-2-ylbenzamide
CID 24624881
N-butan-2-yl-3-[(1-methylbenzimidazol-2-yl)methylamino]propanamide
CID 63002029
4-(benzimidazol-1-yl)-N-[(2S)-pentan-2-yl]benzamide
CID 30332300
N-butan-2-yl-3-[(4-chlorophenyl)methylamino]propanamide
CID 54893832
(2R)-N-[[4-(benzimidazol-1-yl)phenyl]methyl]-2-methylsulfonylpropanamide
CID 52535721
5-[[4-(benzimidazol-1-yl)phenyl]methylamino]-4-methylpentan-2-ol
CID 111448746
N-butan-2-yl-3-[(4-propan-2-yloxyphenyl)methylamino]propanamide
CID 60956727
N-butan-2-yl-3-[(4-methylsulfanylphenyl)methylamino]propanamide
CID 54893410
4-(benzimidazol-1-yl)-N-(1-hydroxybutan-2-yl)benzamide
CID 110880427
N-butan-2-yl-3-[[4-(cyanomethoxy)phenyl]methylamino]propanamide
CID 60957207
3-[[4-(benzimidazol-1-yl)phenyl]methyl]-1-ethyl-1-(2-hydroxyethyl)urea
CID 49133984
N-[4-(benzimidazol-1-yl)phenyl]butanamide
CID 17479709

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(benzimidazol-1-yl)phenyl]methylamino]-N-butan-2-ylpropanamide?
The IUPAC name of 3-[[4-(benzimidazol-1-yl)phenyl]methylamino]-N-butan-2-ylpropanamide (CID 78894946) is 3-[[4-(benzimidazol-1-yl)phenyl]methylamino]-N-butan-2-ylpropanamide.
What is the SMILES notation for 3-[[4-(benzimidazol-1-yl)phenyl]methylamino]-N-butan-2-ylpropanamide?
The canonical SMILES for 3-[[4-(benzimidazol-1-yl)phenyl]methylamino]-N-butan-2-ylpropanamide is CCC(C)NC(=O)CCNCc1ccc(-n2cnc3ccccc32)cc1.
What is the InChIKey of 3-[[4-(benzimidazol-1-yl)phenyl]methylamino]-N-butan-2-ylpropanamide?
The InChIKey is VCNOIASNAFLZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-3-16(2)24-21(26)12-13-22-14-17-8-10-18(11-9-17)25-15-23-19-6-4-5-7-20(19)25/h4-11,15-16,22H,3,12-14H2,1-2H3,(H,24,26).
What are the key properties of 3-[[4-(benzimidazol-1-yl)phenyl]methylamino]-N-butan-2-ylpropanamide?
3-[[4-(benzimidazol-1-yl)phenyl]methylamino]-N-butan-2-ylpropanamide has a molecular weight of 350.47 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(benzimidazol-1-yl)phenyl]methylamino]-N-butan-2-ylpropanamide is sourced from PubChem (CID 78894946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).