1H-benzimidazol-2-ylmethyl N-(ethoxymethyl)carbamate

C12H15N3O3 — CID 171659147

IUPAC1H-benzimidazol-2-ylmethyl N-(ethoxymethyl)carbamate
SMILESCCOCNC(=O)OCc1nc2ccccc2[nH]1
InChIInChI=1S/C12H15N3O3/c1-2-17-8-13-12(16)18-7-11-14-9-5-3-4-6-10(9)15-11/h3-6H,2,7-8H2,1H3,(H,13,16)(H,14,15)
InChIKeyVPHHVOIFVVFWTL-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.78
Rot. Bonds5

About 1H-benzimidazol-2-ylmethyl N-(ethoxymethyl)carbamate

1H-benzimidazol-2-ylmethyl N-(ethoxymethyl)carbamate (PubChem CID 171659147) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1H-benzimidazol-2-ylmethyl N-(ethoxymethyl)carbamate.

Molecular Properties

Compound Name1H-benzimidazol-2-ylmethyl N-(ethoxymethyl)carbamate
PubChem CID171659147
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name1H-benzimidazol-2-ylmethyl N-(ethoxymethyl)carbamate
SMILESCCOCNC(=O)OCc1nc2ccccc2[nH]1
InChIInChI=1S/C12H15N3O3/c1-2-17-8-13-12(16)18-7-11-14-9-5-3-4-6-10(9)15-11/h3-6H,2,7-8H2,1H3,(H,13,16)(H,14,15)
InChIKeyVPHHVOIFVVFWTL-UHFFFAOYSA-N
XLogP1.78
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1H-benzimidazol-2-ylmethyl N-(hydroxymethyl)carbamate;yttrium
CID 171659142
ethyl N-(1H-benzimidazol-2-ylmethyl)carbamate
CID 18590006
1H-benzimidazol-2-ylmethyl propanoate
CID 20738516
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-ethoxyacetamide
CID 43229187
1H-benzimidazol-2-ylmethyl 2-sulfanylacetate
CID 168757870
ethyl N-[3-(1H-benzimidazol-2-yl)propanoylamino]carbamate
CID 43042112
2-methylpropyl N-(1H-benzimidazol-2-ylmethyl)carbamate
CID 113220506
ethyl 2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoacetate
CID 110461546
ethyl 4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutanoate
CID 78910859
1H-benzimidazol-2-ylmethyl (2R)-2-hydroxy-2-phenylacetate
CID 54117678
benzyl N-[6-(1H-benzimidazol-2-ylmethylamino)hexyl]carbamate
CID 20577728
benzyl N-[2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoethyl]carbamate
CID 2065366

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-ylmethyl N-(ethoxymethyl)carbamate?
The IUPAC name of 1H-benzimidazol-2-ylmethyl N-(ethoxymethyl)carbamate (CID 171659147) is 1H-benzimidazol-2-ylmethyl N-(ethoxymethyl)carbamate.
What is the SMILES notation for 1H-benzimidazol-2-ylmethyl N-(ethoxymethyl)carbamate?
The canonical SMILES for 1H-benzimidazol-2-ylmethyl N-(ethoxymethyl)carbamate is CCOCNC(=O)OCc1nc2ccccc2[nH]1.
What is the InChIKey of 1H-benzimidazol-2-ylmethyl N-(ethoxymethyl)carbamate?
The InChIKey is VPHHVOIFVVFWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-2-17-8-13-12(16)18-7-11-14-9-5-3-4-6-10(9)15-11/h3-6H,2,7-8H2,1H3,(H,13,16)(H,14,15).
What are the key properties of 1H-benzimidazol-2-ylmethyl N-(ethoxymethyl)carbamate?
1H-benzimidazol-2-ylmethyl N-(ethoxymethyl)carbamate has a molecular weight of 249.27 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-ylmethyl N-(ethoxymethyl)carbamate is sourced from PubChem (CID 171659147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).