(4-methoxycarbonylcyclohexyl) 3-(1-phenylethyl)imidazole-4-carboxylate

C20H24N2O4 — CID 174888037

IUPAC(4-methoxycarbonylcyclohexyl) 3-(1-phenylethyl)imidazole-4-carboxylate
SMILESCOC(=O)C1CCC(OC(=O)c2cncn2C(C)c2ccccc2)CC1
InChIInChI=1S/C20H24N2O4/c1-14(15-6-4-3-5-7-15)22-13-21-12-18(22)20(24)26-17-10-8-16(9-11-17)19(23)25-2/h3-7,12-14,16-17H,8-11H2,1-2H3
InChIKeyWHFZQPBHIKBJTI-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.38
Rot. Bonds5

About (4-methoxycarbonylcyclohexyl) 3-(1-phenylethyl)imidazole-4-carboxylate

(4-methoxycarbonylcyclohexyl) 3-(1-phenylethyl)imidazole-4-carboxylate (PubChem CID 174888037) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is (4-methoxycarbonylcyclohexyl) 3-(1-phenylethyl)imidazole-4-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylcyclohexyl) 3-(1-phenylethyl)imidazole-4-carboxylate
PubChem CID174888037
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name(4-methoxycarbonylcyclohexyl) 3-(1-phenylethyl)imidazole-4-carboxylate
SMILESCOC(=O)C1CCC(OC(=O)c2cncn2C(C)c2ccccc2)CC1
InChIInChI=1S/C20H24N2O4/c1-14(15-6-4-3-5-7-15)22-13-21-12-18(22)20(24)26-17-10-8-16(9-11-17)19(23)25-2/h3-7,12-14,16-17H,8-11H2,1-2H3
InChIKeyWHFZQPBHIKBJTI-UHFFFAOYSA-N
XLogP3.38
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-cyclobutyloxy-2-oxoethyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 118246213
methoxycarbonyloxymethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 154601739
[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 71657703
[(E)-hex-3-en-3-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325874
2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethanone
CID 167321198
methyl 4-[3-[(1R)-1-phenylethyl]imidazole-4-carbonyl]oxypiperidine-4-carboxylate
CID 71656500
(4-methoxycarbonylphenyl) 3-(1-phenylethyl)imidazole-4-carboxylate
CID 174872426
[(2R)-4-methoxy-4-oxobutan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 71657701
cyclopropyl 3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321169
(3-methoxycarbonyloxetan-3-yl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 78140425
[3-(oxiran-2-yl)oxetan-3-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325742
[3-(oxiran-2-yl)oxetan-3-yl] 3-(1-phenylethyl)imidazole-4-carboxylate
CID 155373567

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylcyclohexyl) 3-(1-phenylethyl)imidazole-4-carboxylate?
The IUPAC name of (4-methoxycarbonylcyclohexyl) 3-(1-phenylethyl)imidazole-4-carboxylate (CID 174888037) is (4-methoxycarbonylcyclohexyl) 3-(1-phenylethyl)imidazole-4-carboxylate.
What is the SMILES notation for (4-methoxycarbonylcyclohexyl) 3-(1-phenylethyl)imidazole-4-carboxylate?
The canonical SMILES for (4-methoxycarbonylcyclohexyl) 3-(1-phenylethyl)imidazole-4-carboxylate is COC(=O)C1CCC(OC(=O)c2cncn2C(C)c2ccccc2)CC1.
What is the InChIKey of (4-methoxycarbonylcyclohexyl) 3-(1-phenylethyl)imidazole-4-carboxylate?
The InChIKey is WHFZQPBHIKBJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-14(15-6-4-3-5-7-15)22-13-21-12-18(22)20(24)26-17-10-8-16(9-11-17)19(23)25-2/h3-7,12-14,16-17H,8-11H2,1-2H3.
What are the key properties of (4-methoxycarbonylcyclohexyl) 3-(1-phenylethyl)imidazole-4-carboxylate?
(4-methoxycarbonylcyclohexyl) 3-(1-phenylethyl)imidazole-4-carboxylate has a molecular weight of 356.42 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylcyclohexyl) 3-(1-phenylethyl)imidazole-4-carboxylate is sourced from PubChem (CID 174888037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).