[(5R)-5-[(6-cyanobenzimidazol-1-yl)methyl]heptyl]carbamic acid

C17H22N4O2 — CID 135266755

IUPAC[(5R)-5-[(6-cyanobenzimidazol-1-yl)methyl]heptyl]carbamic acid
SMILESCCC(CCCCNC(=O)O)Cn1cnc2ccc(C#N)cc21
InChIInChI=1S/C17H22N4O2/c1-2-13(5-3-4-8-19-17(22)23)11-21-12-20-15-7-6-14(10-18)9-16(15)21/h6-7,9,12-13,19H,2-5,8,11H2,1H3,(H,22,23)
InChIKeyASLSXNQRCYUPFL-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.37
Rot. Bonds8

About [(5R)-5-[(6-cyanobenzimidazol-1-yl)methyl]heptyl]carbamic acid

[(5R)-5-[(6-cyanobenzimidazol-1-yl)methyl]heptyl]carbamic acid (PubChem CID 135266755) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is [(5R)-5-[(6-cyanobenzimidazol-1-yl)methyl]heptyl]carbamic acid.

Molecular Properties

Compound Name[(5R)-5-[(6-cyanobenzimidazol-1-yl)methyl]heptyl]carbamic acid
PubChem CID135266755
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name[(5R)-5-[(6-cyanobenzimidazol-1-yl)methyl]heptyl]carbamic acid
SMILESCCC(CCCCNC(=O)O)Cn1cnc2ccc(C#N)cc21
InChIInChI=1S/C17H22N4O2/c1-2-13(5-3-4-8-19-17(22)23)11-21-12-20-15-7-6-14(10-18)9-16(15)21/h6-7,9,12-13,19H,2-5,8,11H2,1H3,(H,22,23)
InChIKeyASLSXNQRCYUPFL-UHFFFAOYSA-N
XLogP3.37
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.37
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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Frequently Asked Questions

What is the IUPAC name of [(5R)-5-[(6-cyanobenzimidazol-1-yl)methyl]heptyl]carbamic acid?
The IUPAC name of [(5R)-5-[(6-cyanobenzimidazol-1-yl)methyl]heptyl]carbamic acid (CID 135266755) is [(5R)-5-[(6-cyanobenzimidazol-1-yl)methyl]heptyl]carbamic acid.
What is the SMILES notation for [(5R)-5-[(6-cyanobenzimidazol-1-yl)methyl]heptyl]carbamic acid?
The canonical SMILES for [(5R)-5-[(6-cyanobenzimidazol-1-yl)methyl]heptyl]carbamic acid is CCC(CCCCNC(=O)O)Cn1cnc2ccc(C#N)cc21.
What is the InChIKey of [(5R)-5-[(6-cyanobenzimidazol-1-yl)methyl]heptyl]carbamic acid?
The InChIKey is ASLSXNQRCYUPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-2-13(5-3-4-8-19-17(22)23)11-21-12-20-15-7-6-14(10-18)9-16(15)21/h6-7,9,12-13,19H,2-5,8,11H2,1H3,(H,22,23).
What are the key properties of [(5R)-5-[(6-cyanobenzimidazol-1-yl)methyl]heptyl]carbamic acid?
[(5R)-5-[(6-cyanobenzimidazol-1-yl)methyl]heptyl]carbamic acid has a molecular weight of 314.39 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-[(6-cyanobenzimidazol-1-yl)methyl]heptyl]carbamic acid is sourced from PubChem (CID 135266755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).