N-ethyl-N-[(4-methyl-1H-benzimidazol-2-yl)methoxy]carbamate

C12H14N3O3- — CID 23336078

IUPACN-ethyl-N-[(4-methyl-1H-benzimidazol-2-yl)methoxy]carbamate
SMILESCCN(OCc1nc2c(C)cccc2[nH]1)C(=O)[O-]
InChIInChI=1S/C12H15N3O3/c1-3-15(12(16)17)18-7-10-13-9-6-4-5-8(2)11(9)14-10/h4-6H,3,7H2,1-2H3,(H,13,14)(H,16,17)/p-1
InChIKeyHQQHSARIXAMUAE-UHFFFAOYSA-M
MW248.26 g/mol
LogP0.97
Rot. Bonds4

About N-ethyl-N-[(4-methyl-1H-benzimidazol-2-yl)methoxy]carbamate

N-ethyl-N-[(4-methyl-1H-benzimidazol-2-yl)methoxy]carbamate (PubChem CID 23336078) has the molecular formula C12H14N3O3- and a molecular weight of 248.26 g/mol. Its IUPAC name is N-ethyl-N-[(4-methyl-1H-benzimidazol-2-yl)methoxy]carbamate.

Molecular Properties

Compound NameN-ethyl-N-[(4-methyl-1H-benzimidazol-2-yl)methoxy]carbamate
PubChem CID23336078
Molecular FormulaC12H14N3O3-
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC NameN-ethyl-N-[(4-methyl-1H-benzimidazol-2-yl)methoxy]carbamate
SMILESCCN(OCc1nc2c(C)cccc2[nH]1)C(=O)[O-]
InChIInChI=1S/C12H15N3O3/c1-3-15(12(16)17)18-7-10-13-9-6-4-5-8(2)11(9)14-10/h4-6H,3,7H2,1-2H3,(H,13,14)(H,16,17)/p-1
InChIKeyHQQHSARIXAMUAE-UHFFFAOYSA-M
XLogP0.97
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 58884472
2-(chloromethyl)-4-methyl-1H-benzimidazole
CID 12953834
4-methyl-2-[(2-propan-2-ylphenoxy)methyl]-1H-benzimidazole
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2-(2-methoxyethyl)-4-methyl-1H-benzimidazole
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1,1,3,3-tetramethyl-2-[(4-methyl-1H-benzimidazol-2-yl)methyl]guanidine
CID 86781685
2-benzyl-4-methyl-1H-benzimidazole
CID 12948781
(2S)-N,N-dimethyl-1-[2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]pyrrolidine-2-carboxamide
CID 95199283
(2R)-N,N-dimethyl-1-[2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]pyrrolidine-2-carboxamide
CID 95199282
2-[methyl-[3-(4-methyl-1H-benzimidazol-2-yl)propanoyl]amino]propanoic acid
CID 119358657
butanedioic acid;2,4-dimethyl-1H-benzimidazole
CID 159349051
N-methyl-2-(4-methyl-1H-benzimidazol-2-yl)ethanamine
CID 26722492

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(4-methyl-1H-benzimidazol-2-yl)methoxy]carbamate?
The IUPAC name of N-ethyl-N-[(4-methyl-1H-benzimidazol-2-yl)methoxy]carbamate (CID 23336078) is N-ethyl-N-[(4-methyl-1H-benzimidazol-2-yl)methoxy]carbamate.
What is the SMILES notation for N-ethyl-N-[(4-methyl-1H-benzimidazol-2-yl)methoxy]carbamate?
The canonical SMILES for N-ethyl-N-[(4-methyl-1H-benzimidazol-2-yl)methoxy]carbamate is CCN(OCc1nc2c(C)cccc2[nH]1)C(=O)[O-].
What is the InChIKey of N-ethyl-N-[(4-methyl-1H-benzimidazol-2-yl)methoxy]carbamate?
The InChIKey is HQQHSARIXAMUAE-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15N3O3/c1-3-15(12(16)17)18-7-10-13-9-6-4-5-8(2)11(9)14-10/h4-6H,3,7H2,1-2H3,(H,13,14)(H,16,17)/p-1.
What are the key properties of N-ethyl-N-[(4-methyl-1H-benzimidazol-2-yl)methoxy]carbamate?
N-ethyl-N-[(4-methyl-1H-benzimidazol-2-yl)methoxy]carbamate has a molecular weight of 248.26 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(4-methyl-1H-benzimidazol-2-yl)methoxy]carbamate is sourced from PubChem (CID 23336078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).