[1-(butylcarbamoyloxy)benzimidazol-2-yl]methylcarbamic acid

C14H18N4O4 — CID 175012990

IUPAC[1-(butylcarbamoyloxy)benzimidazol-2-yl]methylcarbamic acid
SMILESCCCCNC(=O)On1c(CNC(=O)O)nc2ccccc21
InChIInChI=1S/C14H18N4O4/c1-2-3-8-15-14(21)22-18-11-7-5-4-6-10(11)17-12(18)9-16-13(19)20/h4-7,16H,2-3,8-9H2,1H3,(H,15,21)(H,19,20)
InChIKeyJKZBMLKISHPDKH-UHFFFAOYSA-N
MW306.32 g/mol
LogP1.74
Rot. Bonds6

About [1-(butylcarbamoyloxy)benzimidazol-2-yl]methylcarbamic acid

[1-(butylcarbamoyloxy)benzimidazol-2-yl]methylcarbamic acid (PubChem CID 175012990) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is [1-(butylcarbamoyloxy)benzimidazol-2-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1-(butylcarbamoyloxy)benzimidazol-2-yl]methylcarbamic acid
PubChem CID175012990
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Name[1-(butylcarbamoyloxy)benzimidazol-2-yl]methylcarbamic acid
SMILESCCCCNC(=O)On1c(CNC(=O)O)nc2ccccc21
InChIInChI=1S/C14H18N4O4/c1-2-3-8-15-14(21)22-18-11-7-5-4-6-10(11)17-12(18)9-16-13(19)20/h4-7,16H,2-3,8-9H2,1H3,(H,15,21)(H,19,20)
InChIKeyJKZBMLKISHPDKH-UHFFFAOYSA-N
XLogP1.74
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[3-(1-undecylbenzimidazol-2-yl)propyl]propanamide
CID 16980820
N-[3-(1-heptylbenzimidazol-2-yl)propyl]-2-methylpropanamide
CID 18811164
N-[3-(1-hexylbenzimidazol-2-yl)propyl]-2-methylpropanamide
CID 18811165
N-[(1-nonylbenzimidazol-2-yl)methyl]acetamide
CID 17005899
N-[3-(1-heptylbenzimidazol-2-yl)propyl]acetamide
CID 16980528
N-[3-(1-butylbenzimidazol-2-yl)propyl]-2-phenoxyacetamide
CID 4754415
N-[5-(1-hexadecylbenzimidazol-2-yl)pentyl]-2-methylpropanamide
CID 16988638
N-[3-(1-undecylbenzimidazol-2-yl)propyl]benzamide
CID 16982202
N-[3-(1-ethylbenzimidazol-2-yl)propyl]-2-methylpropanamide
CID 4754827
N-[(1-hexadecylbenzimidazol-2-yl)methyl]butanamide
CID 16968866
N-[3-(1-octylbenzimidazol-2-yl)propyl]-2-phenoxyacetamide
CID 16986228
N-[5-(1-octadecylbenzimidazol-2-yl)pentyl]benzamide
CID 16989287

Frequently Asked Questions

What is the IUPAC name of [1-(butylcarbamoyloxy)benzimidazol-2-yl]methylcarbamic acid?
The IUPAC name of [1-(butylcarbamoyloxy)benzimidazol-2-yl]methylcarbamic acid (CID 175012990) is [1-(butylcarbamoyloxy)benzimidazol-2-yl]methylcarbamic acid.
What is the SMILES notation for [1-(butylcarbamoyloxy)benzimidazol-2-yl]methylcarbamic acid?
The canonical SMILES for [1-(butylcarbamoyloxy)benzimidazol-2-yl]methylcarbamic acid is CCCCNC(=O)On1c(CNC(=O)O)nc2ccccc21.
What is the InChIKey of [1-(butylcarbamoyloxy)benzimidazol-2-yl]methylcarbamic acid?
The InChIKey is JKZBMLKISHPDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4/c1-2-3-8-15-14(21)22-18-11-7-5-4-6-10(11)17-12(18)9-16-13(19)20/h4-7,16H,2-3,8-9H2,1H3,(H,15,21)(H,19,20).
What are the key properties of [1-(butylcarbamoyloxy)benzimidazol-2-yl]methylcarbamic acid?
[1-(butylcarbamoyloxy)benzimidazol-2-yl]methylcarbamic acid has a molecular weight of 306.32 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(butylcarbamoyloxy)benzimidazol-2-yl]methylcarbamic acid is sourced from PubChem (CID 175012990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).