methyl 5-benzyl-1,4-dihydroimidazole-5-carboxylate

C12H14N2O2 — CID 54142588

IUPACmethyl 5-benzyl-1,4-dihydroimidazole-5-carboxylate
SMILESCOC(=O)C1(Cc2ccccc2)CN=CN1
InChIInChI=1S/C12H14N2O2/c1-16-11(15)12(8-13-9-14-12)7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,14)
InChIKeyOCCQYEVMULIVES-UHFFFAOYSA-N
MW218.26 g/mol
LogP0.77
Rot. Bonds3

About methyl 5-benzyl-1,4-dihydroimidazole-5-carboxylate

methyl 5-benzyl-1,4-dihydroimidazole-5-carboxylate (PubChem CID 54142588) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is methyl 5-benzyl-1,4-dihydroimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzyl-1,4-dihydroimidazole-5-carboxylate
PubChem CID54142588
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Namemethyl 5-benzyl-1,4-dihydroimidazole-5-carboxylate
SMILESCOC(=O)C1(Cc2ccccc2)CN=CN1
InChIInChI=1S/C12H14N2O2/c1-16-11(15)12(8-13-9-14-12)7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,14)
InChIKeyOCCQYEVMULIVES-UHFFFAOYSA-N
XLogP0.77
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 2-methyl-2-(methylamino)-3-phenylpropanoate
CID 59730504
Arginylphenylalanine methyl ester
CID 14213892
methyl (2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoate
CID 91295011
methyl (4R,5S)-4,5-dimethyl-4-(4-methylphenyl)-1H-imidazole-5-carboxylate
CID 101794074
Methyl 1-butyl-5-phenyl-4,5-dihydroimidazole-4-carboxylate
CID 135041040
Methyl 2-[2-(dimethylamino)ethylamino]-3-(2-fluorophenyl)-2-methylpropanoate
CID 114832096
Methyl 2-[2-(dimethylamino)ethylamino]-3-(3-fluorophenyl)-2-methylpropanoate
CID 114832097
Methyl 2-[2-(dimethylamino)ethylamino]-3-(4-fluorophenyl)-2-methylpropanoate
CID 114832098
tert-butyl (4S,5R)-4-(4-fluorophenyl)-4,5-dimethyl-1H-imidazole-5-carboxylate
CID 132576893
tert-butyl (4S,5R)-4-(2-fluorophenyl)-4,5-dimethyl-1H-imidazole-5-carboxylate
CID 132576896
methyl (4S,5S)-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5-(trifluoromethyl)-4,5-dihydroimidazole-4-carboxylate
CID 162539161
2-(4,5-Dihydro-1H-imidazol-2-ylamino)-3-phenyl-propionic acid
CID 45075166

Frequently Asked Questions

What is the IUPAC name of methyl 5-benzyl-1,4-dihydroimidazole-5-carboxylate?
The IUPAC name of methyl 5-benzyl-1,4-dihydroimidazole-5-carboxylate (CID 54142588) is methyl 5-benzyl-1,4-dihydroimidazole-5-carboxylate.
What is the SMILES notation for methyl 5-benzyl-1,4-dihydroimidazole-5-carboxylate?
The canonical SMILES for methyl 5-benzyl-1,4-dihydroimidazole-5-carboxylate is COC(=O)C1(Cc2ccccc2)CN=CN1.
What is the InChIKey of methyl 5-benzyl-1,4-dihydroimidazole-5-carboxylate?
The InChIKey is OCCQYEVMULIVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-16-11(15)12(8-13-9-14-12)7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,14).
What are the key properties of methyl 5-benzyl-1,4-dihydroimidazole-5-carboxylate?
methyl 5-benzyl-1,4-dihydroimidazole-5-carboxylate has a molecular weight of 218.26 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzyl-1,4-dihydroimidazole-5-carboxylate is sourced from PubChem (CID 54142588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).