benzimidazol-1-yl(pentoxy)carbamic acid

C13H17N3O3 — CID 57093206

IUPACbenzimidazol-1-yl(pentoxy)carbamic acid
SMILESCCCCCON(C(=O)O)n1cnc2ccccc21
InChIInChI=1S/C13H17N3O3/c1-2-3-6-9-19-16(13(17)18)15-10-14-11-7-4-5-8-12(11)15/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,17,18)
InChIKeyIJQBOJWMLWYLBV-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.77
Rot. Bonds6

About benzimidazol-1-yl(pentoxy)carbamic acid

benzimidazol-1-yl(pentoxy)carbamic acid (PubChem CID 57093206) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is benzimidazol-1-yl(pentoxy)carbamic acid.

Molecular Properties

Compound Namebenzimidazol-1-yl(pentoxy)carbamic acid
PubChem CID57093206
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Namebenzimidazol-1-yl(pentoxy)carbamic acid
SMILESCCCCCON(C(=O)O)n1cnc2ccccc21
InChIInChI=1S/C13H17N3O3/c1-2-3-6-9-19-16(13(17)18)15-10-14-11-7-4-5-8-12(11)15/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,17,18)
InChIKeyIJQBOJWMLWYLBV-UHFFFAOYSA-N
XLogP2.77
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(benzimidazol-1-yl)-2-hexoxyacetic acid
CID 175730599
butylcarbamoyl N-(benzimidazol-1-yl)-N-methylcarbamate
CID 57019777
(2S)-2-(benzimidazol-1-yl)-N-butyl-N-methylpropanamide
CID 39115835
N-butyl-N-methylbenzimidazole-1-carboxamide
CID 170699007
2-(benzimidazol-1-ylmethylidene)heptanoic acid
CID 66764704
bis(1-butylbenzimidazole);ethane
CID 142164287
1-(butylsulfanylmethyl)benzimidazole
CID 4304990
hexyl 1-methylbenzimidazole-2-carboxylate
CID 135058343
4-pentoxyquinoline-3-carboxylic acid
CID 61339358
1-octan-3-ylbenzimidazole
CID 57027329
N,N-diphenylbenzimidazol-1-amine
CID 21219386
N-[2-(benzimidazol-1-yl)ethylcarbamoyl]pentanamide
CID 3042276

Frequently Asked Questions

What is the IUPAC name of benzimidazol-1-yl(pentoxy)carbamic acid?
The IUPAC name of benzimidazol-1-yl(pentoxy)carbamic acid (CID 57093206) is benzimidazol-1-yl(pentoxy)carbamic acid.
What is the SMILES notation for benzimidazol-1-yl(pentoxy)carbamic acid?
The canonical SMILES for benzimidazol-1-yl(pentoxy)carbamic acid is CCCCCON(C(=O)O)n1cnc2ccccc21.
What is the InChIKey of benzimidazol-1-yl(pentoxy)carbamic acid?
The InChIKey is IJQBOJWMLWYLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-2-3-6-9-19-16(13(17)18)15-10-14-11-7-4-5-8-12(11)15/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,17,18).
What are the key properties of benzimidazol-1-yl(pentoxy)carbamic acid?
benzimidazol-1-yl(pentoxy)carbamic acid has a molecular weight of 263.30 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzimidazol-1-yl(pentoxy)carbamic acid is sourced from PubChem (CID 57093206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).