N-hex-5-yn-3-yl-3H-benzimidazole-5-carboxamide

C14H15N3O — CID 115664865

IUPACN-hex-5-yn-3-yl-3H-benzimidazole-5-carboxamide
SMILESC#CCC(CC)NC(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C14H15N3O/c1-3-5-11(4-2)17-14(18)10-6-7-12-13(8-10)16-9-15-12/h1,6-9,11H,4-5H2,2H3,(H,15,16)(H,17,18)
InChIKeyHMWUSEGTUKIBNV-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.09
Rot. Bonds4

About N-hex-5-yn-3-yl-3H-benzimidazole-5-carboxamide

N-hex-5-yn-3-yl-3H-benzimidazole-5-carboxamide (PubChem CID 115664865) has the molecular formula C14H15N3O and a molecular weight of 241.29 g/mol. Its IUPAC name is N-hex-5-yn-3-yl-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-hex-5-yn-3-yl-3H-benzimidazole-5-carboxamide
PubChem CID115664865
Molecular FormulaC14H15N3O
Molecular Weight241.29 g/mol
Exact Mass241.12
IUPAC NameN-hex-5-yn-3-yl-3H-benzimidazole-5-carboxamide
SMILESC#CCC(CC)NC(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C14H15N3O/c1-3-5-11(4-2)17-14(18)10-6-7-12-13(8-10)16-9-15-12/h1,6-9,11H,4-5H2,2H3,(H,15,16)(H,17,18)
InChIKeyHMWUSEGTUKIBNV-UHFFFAOYSA-N
XLogP2.09
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-aminohexan-2-yl)-3H-benzimidazole-5-carboxamide
CID 80698335
2-(3H-benzimidazole-5-carbonylamino)-3-methylpentanoic acid
CID 24703750
N-(2-aminobutyl)-3H-benzimidazole-5-carboxamide
CID 63731791
N-(6-methylheptan-2-yl)-3H-benzimidazole-5-carboxamide
CID 47105831
2-(3H-benzimidazole-5-carbonylamino)-3-methylbutanoic acid
CID 24700991
3-chloro-N-hex-5-yn-3-yl-4-methylbenzamide
CID 115647116
N-(1-phenylpropan-2-yl)-3H-benzimidazole-5-carboxamide
CID 63012845
N-(1-hydroxy-4-methylpentan-3-yl)-3H-benzimidazole-5-carboxamide
CID 103852402
3-bromo-4-fluoro-N-hex-5-yn-3-ylbenzamide
CID 103707650
N-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]-3H-benzimidazole-5-carboxamide
CID 93185873
N-hex-5-yn-3-yl-4-propan-2-ylbenzamide
CID 115647299
N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3H-benzimidazole-5-carboxamide
CID 106353049

Frequently Asked Questions

What is the IUPAC name of N-hex-5-yn-3-yl-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-hex-5-yn-3-yl-3H-benzimidazole-5-carboxamide (CID 115664865) is N-hex-5-yn-3-yl-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-hex-5-yn-3-yl-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-hex-5-yn-3-yl-3H-benzimidazole-5-carboxamide is C#CCC(CC)NC(=O)c1ccc2nc[nH]c2c1.
What is the InChIKey of N-hex-5-yn-3-yl-3H-benzimidazole-5-carboxamide?
The InChIKey is HMWUSEGTUKIBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O/c1-3-5-11(4-2)17-14(18)10-6-7-12-13(8-10)16-9-15-12/h1,6-9,11H,4-5H2,2H3,(H,15,16)(H,17,18).
What are the key properties of N-hex-5-yn-3-yl-3H-benzimidazole-5-carboxamide?
N-hex-5-yn-3-yl-3H-benzimidazole-5-carboxamide has a molecular weight of 241.29 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-hex-5-yn-3-yl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 115664865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).