[6-(1-imidazol-1-ylbutyl)-1H-benzimidazol-2-yl]carbamic acid

C15H17N5O2 — CID 21241849

IUPAC[6-(1-imidazol-1-ylbutyl)-1H-benzimidazol-2-yl]carbamic acid
SMILESCCCC(c1ccc2nc(NC(=O)O)[nH]c2c1)n1ccnc1
InChIInChI=1S/C15H17N5O2/c1-2-3-13(20-7-6-16-9-20)10-4-5-11-12(8-10)18-14(17-11)19-15(21)22/h4-9,13H,2-3H2,1H3,(H,21,22)(H2,17,18,19)
InChIKeyCZMFLPJFDZVSKQ-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.24
Rot. Bonds5

About [6-(1-imidazol-1-ylbutyl)-1H-benzimidazol-2-yl]carbamic acid

[6-(1-imidazol-1-ylbutyl)-1H-benzimidazol-2-yl]carbamic acid (PubChem CID 21241849) has the molecular formula C15H17N5O2 and a molecular weight of 299.33 g/mol. Its IUPAC name is [6-(1-imidazol-1-ylbutyl)-1H-benzimidazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[6-(1-imidazol-1-ylbutyl)-1H-benzimidazol-2-yl]carbamic acid
PubChem CID21241849
Molecular FormulaC15H17N5O2
Molecular Weight299.33 g/mol
Exact Mass299.14
IUPAC Name[6-(1-imidazol-1-ylbutyl)-1H-benzimidazol-2-yl]carbamic acid
SMILESCCCC(c1ccc2nc(NC(=O)O)[nH]c2c1)n1ccnc1
InChIInChI=1S/C15H17N5O2/c1-2-3-13(20-7-6-16-9-20)10-4-5-11-12(8-10)18-14(17-11)19-15(21)22/h4-9,13H,2-3H2,1H3,(H,21,22)(H2,17,18,19)
InChIKeyCZMFLPJFDZVSKQ-UHFFFAOYSA-N
XLogP3.24
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-(1-imidazol-1-ylbutyl)-1H-benzimidazol-2-yl]carbamic acid?
The IUPAC name of [6-(1-imidazol-1-ylbutyl)-1H-benzimidazol-2-yl]carbamic acid (CID 21241849) is [6-(1-imidazol-1-ylbutyl)-1H-benzimidazol-2-yl]carbamic acid.
What is the SMILES notation for [6-(1-imidazol-1-ylbutyl)-1H-benzimidazol-2-yl]carbamic acid?
The canonical SMILES for [6-(1-imidazol-1-ylbutyl)-1H-benzimidazol-2-yl]carbamic acid is CCCC(c1ccc2nc(NC(=O)O)[nH]c2c1)n1ccnc1.
What is the InChIKey of [6-(1-imidazol-1-ylbutyl)-1H-benzimidazol-2-yl]carbamic acid?
The InChIKey is CZMFLPJFDZVSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2/c1-2-3-13(20-7-6-16-9-20)10-4-5-11-12(8-10)18-14(17-11)19-15(21)22/h4-9,13H,2-3H2,1H3,(H,21,22)(H2,17,18,19).
What are the key properties of [6-(1-imidazol-1-ylbutyl)-1H-benzimidazol-2-yl]carbamic acid?
[6-(1-imidazol-1-ylbutyl)-1H-benzimidazol-2-yl]carbamic acid has a molecular weight of 299.33 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1-imidazol-1-ylbutyl)-1H-benzimidazol-2-yl]carbamic acid is sourced from PubChem (CID 21241849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).