6-(3-butyl-2-oxobenzimidazol-1-yl)hexylcarbamic acid

C18H27N3O3 — CID 21273516

IUPAC6-(3-butyl-2-oxobenzimidazol-1-yl)hexylcarbamic acid
SMILESCCCCn1c(=O)n(CCCCCCNC(=O)O)c2ccccc21
InChIInChI=1S/C18H27N3O3/c1-2-3-13-20-15-10-6-7-11-16(15)21(18(20)24)14-9-5-4-8-12-19-17(22)23/h6-7,10-11,19H,2-5,8-9,12-14H2,1H3,(H,22,23)
InChIKeyQWAOZUWPHNXWOW-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.43
Rot. Bonds10

About 6-(3-butyl-2-oxobenzimidazol-1-yl)hexylcarbamic acid

6-(3-butyl-2-oxobenzimidazol-1-yl)hexylcarbamic acid (PubChem CID 21273516) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 6-(3-butyl-2-oxobenzimidazol-1-yl)hexylcarbamic acid.

Molecular Properties

Compound Name6-(3-butyl-2-oxobenzimidazol-1-yl)hexylcarbamic acid
PubChem CID21273516
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name6-(3-butyl-2-oxobenzimidazol-1-yl)hexylcarbamic acid
SMILESCCCCn1c(=O)n(CCCCCCNC(=O)O)c2ccccc21
InChIInChI=1S/C18H27N3O3/c1-2-3-13-20-15-10-6-7-11-16(15)21(18(20)24)14-9-5-4-8-12-19-17(22)23/h6-7,10-11,19H,2-5,8-9,12-14H2,1H3,(H,22,23)
InChIKeyQWAOZUWPHNXWOW-UHFFFAOYSA-N
XLogP3.43
TPSA76.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.43
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

6-[3,5-bis[6-(carboxyamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamic acid
CID 66832214
6-(2-oxo-3H-benzimidazol-1-yl)hexylcarbamic acid
CID 21273383
1-decyl-3-methylbenzimidazol-2-one
CID 116621203
1-methyl-3-nonylbenzimidazol-2-one
CID 116621127
2-(3-methyl-2-oxobenzimidazol-1-yl)-N-pentylacetamide
CID 18142151
1-butyl-3-prop-1-en-2-ylbenzimidazol-2-one
CID 12706858
1-(5-oxohexyl)-3-propylbenzimidazol-2-one
CID 62024547
N-(3-aminopropyl)-3-(2-oxo-3-propylbenzimidazol-1-yl)propanamide;hydrochloride
CID 119406011
1-(4-oxohexyl)-3-propylbenzimidazol-2-one
CID 106801721
N-butyl-2-(4-ethyl-2,3-dioxoquinoxalin-1-yl)acetamide
CID 46357144
1-butyl-3-methoxybenzimidazol-2-one
CID 162373122
1-butyl-3-[5-[4-(4-hydroxyphenyl)piperazin-1-yl]pentyl]benzimidazol-2-one
CID 122367612

Frequently Asked Questions

What is the IUPAC name of 6-(3-butyl-2-oxobenzimidazol-1-yl)hexylcarbamic acid?
The IUPAC name of 6-(3-butyl-2-oxobenzimidazol-1-yl)hexylcarbamic acid (CID 21273516) is 6-(3-butyl-2-oxobenzimidazol-1-yl)hexylcarbamic acid.
What is the SMILES notation for 6-(3-butyl-2-oxobenzimidazol-1-yl)hexylcarbamic acid?
The canonical SMILES for 6-(3-butyl-2-oxobenzimidazol-1-yl)hexylcarbamic acid is CCCCn1c(=O)n(CCCCCCNC(=O)O)c2ccccc21.
What is the InChIKey of 6-(3-butyl-2-oxobenzimidazol-1-yl)hexylcarbamic acid?
The InChIKey is QWAOZUWPHNXWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-2-3-13-20-15-10-6-7-11-16(15)21(18(20)24)14-9-5-4-8-12-19-17(22)23/h6-7,10-11,19H,2-5,8-9,12-14H2,1H3,(H,22,23).
What are the key properties of 6-(3-butyl-2-oxobenzimidazol-1-yl)hexylcarbamic acid?
6-(3-butyl-2-oxobenzimidazol-1-yl)hexylcarbamic acid has a molecular weight of 333.43 g/mol, XLogP of 3.43, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-butyl-2-oxobenzimidazol-1-yl)hexylcarbamic acid is sourced from PubChem (CID 21273516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).