methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carboxylate

C15H19N3O4 — CID 66850078

IUPACmethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(CNC(=O)OC(C)(C)C)nc12
InChIInChI=1S/C15H19N3O4/c1-15(2,3)22-14(20)16-8-11-17-10-7-5-6-9(12(10)18-11)13(19)21-4/h5-7H,8H2,1-4H3,(H,16,20)(H,17,18)
InChIKeyYQBLDLFYEJTIGG-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.37
Rot. Bonds3

About methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carboxylate

methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carboxylate (PubChem CID 66850078) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carboxylate
PubChem CID66850078
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Namemethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(CNC(=O)OC(C)(C)C)nc12
InChIInChI=1S/C15H19N3O4/c1-15(2,3)22-14(20)16-8-11-17-10-7-5-6-9(12(10)18-11)13(19)21-4/h5-7H,8H2,1-4H3,(H,16,20)(H,17,18)
InChIKeyYQBLDLFYEJTIGG-UHFFFAOYSA-N
XLogP2.37
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]carbamate
CID 118996720
methyl 2-(2-phenylethyl)-1H-benzimidazole-4-carboxylate
CID 115357526
methyl 2-(3-methylbutyl)-1H-benzimidazole-4-carboxylate
CID 113293359
tert-butyl N-[(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]carbamate
CID 22308635
methyl 2-formyl-1H-benzimidazole-4-carboxylate
CID 18354851
tert-butyl N-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]carbamate
CID 57366772
tert-butyl N-[(6-cyclopropyl-1H-benzimidazol-2-yl)methyl]carbamate
CID 144734219
tert-butyl N-[(6-cyano-1H-benzimidazol-2-yl)methyl]carbamate
CID 118213920
tert-butyl N-[(6-ethynyl-1H-benzimidazol-2-yl)methyl]carbamate
CID 88874328
tert-butyl N-[[4-[[4-[[2-(6-aminohexoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]carbamoyl]-1H-benzimidazol-2-yl]methyl]carbamate
CID 18355355
methyl 2-(2-ethylphenyl)-1H-benzimidazole-4-carboxylate
CID 115357707
ethyl 6-[2-[[3-methoxy-4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carbonyl]amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate
CID 18355285

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carboxylate (CID 66850078) is methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carboxylate is COC(=O)c1cccc2[nH]c(CNC(=O)OC(C)(C)C)nc12.
What is the InChIKey of methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carboxylate?
The InChIKey is YQBLDLFYEJTIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-15(2,3)22-14(20)16-8-11-17-10-7-5-6-9(12(10)18-11)13(19)21-4/h5-7H,8H2,1-4H3,(H,16,20)(H,17,18).
What are the key properties of methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carboxylate?
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carboxylate has a molecular weight of 305.33 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 66850078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).