methyl 1-benzyl-4,5,6,7-tetrahydrobenzimidazole-2-carboxylate

C16H18N2O2 — CID 11414560

IUPACmethyl 1-benzyl-4,5,6,7-tetrahydrobenzimidazole-2-carboxylate
SMILESCOC(=O)c1nc2c(n1Cc1ccccc1)CCCC2
InChIInChI=1S/C16H18N2O2/c1-20-16(19)15-17-13-9-5-6-10-14(13)18(15)11-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3
InChIKeyNKZZSRRMGLWTNQ-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.60
Rot. Bonds3

About methyl 1-benzyl-4,5,6,7-tetrahydrobenzimidazole-2-carboxylate

methyl 1-benzyl-4,5,6,7-tetrahydrobenzimidazole-2-carboxylate (PubChem CID 11414560) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is methyl 1-benzyl-4,5,6,7-tetrahydrobenzimidazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-4,5,6,7-tetrahydrobenzimidazole-2-carboxylate
PubChem CID11414560
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Namemethyl 1-benzyl-4,5,6,7-tetrahydrobenzimidazole-2-carboxylate
SMILESCOC(=O)c1nc2c(n1Cc1ccccc1)CCCC2
InChIInChI=1S/C16H18N2O2/c1-20-16(19)15-17-13-9-5-6-10-14(13)18(15)11-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3
InChIKeyNKZZSRRMGLWTNQ-UHFFFAOYSA-N
XLogP2.60
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-methoxyphenyl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole
CID 116626601
methyl 1-benzyl-4-methylimidazole-2-carboxylate
CID 11470254
methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-2-carboxylate
CID 164596563
methyl 9-benzyl-4-hydroxyimino-5,6,7,8-tetrahydro-3H-carbazole-1-carboxylate
CID 142922826
methyl 1-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydroindole-2-carboxylate
CID 58306956
ethyl 2-(benzylcarbamothioylamino)-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate
CID 979831
methyl 4-[[2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]methyl]benzoate
CID 59172140
methyl (5E)-9-benzyl-5-hydroxyimino-7,8-dihydro-6H-carbazole-1-carboxylate
CID 10405460
methyl 1-benzyl-2-methylbenzimidazole-5-carboxylate
CID 1070610
methyl 3-[(4-chlorophenyl)methyl]-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate
CID 58460195
methyl 5-[1-benzyl-5-[1-benzyl-5-[1-benzyl-5-(5-methoxycarbonyl-1H-pyrrol-2-yl)pyrrol-2-yl]pyrrol-2-yl]pyrrol-2-yl]-1H-pyrrole-2-carboxylate
CID 101456575
dimethyl 1-benzyl-5-methylpyrrole-2,4-dicarboxylate
CID 11818528

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-4,5,6,7-tetrahydrobenzimidazole-2-carboxylate?
The IUPAC name of methyl 1-benzyl-4,5,6,7-tetrahydrobenzimidazole-2-carboxylate (CID 11414560) is methyl 1-benzyl-4,5,6,7-tetrahydrobenzimidazole-2-carboxylate.
What is the SMILES notation for methyl 1-benzyl-4,5,6,7-tetrahydrobenzimidazole-2-carboxylate?
The canonical SMILES for methyl 1-benzyl-4,5,6,7-tetrahydrobenzimidazole-2-carboxylate is COC(=O)c1nc2c(n1Cc1ccccc1)CCCC2.
What is the InChIKey of methyl 1-benzyl-4,5,6,7-tetrahydrobenzimidazole-2-carboxylate?
The InChIKey is NKZZSRRMGLWTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-20-16(19)15-17-13-9-5-6-10-14(13)18(15)11-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3.
What are the key properties of methyl 1-benzyl-4,5,6,7-tetrahydrobenzimidazole-2-carboxylate?
methyl 1-benzyl-4,5,6,7-tetrahydrobenzimidazole-2-carboxylate has a molecular weight of 270.33 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-4,5,6,7-tetrahydrobenzimidazole-2-carboxylate is sourced from PubChem (CID 11414560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).