(4-butylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate

C25H30N2O2 — CID 66771496

IUPAC(4-butylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
SMILESCCCCc1ccc(COC(=O)n2ccnc2[C@@H](C)c2cccc(C)c2C)cc1
InChIInChI=1S/C25H30N2O2/c1-5-6-9-21-11-13-22(14-12-21)17-29-25(28)27-16-15-26-24(27)20(4)23-10-7-8-18(2)19(23)3/h7-8,10-16,20H,5-6,9,17H2,1-4H3/t20-/m0/s1
InChIKeyJXEXLLZNGCCHMJ-FQEVSTJZSA-N
MW390.53 g/mol
LogP6.18
Rot. Bonds7

About (4-butylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate

(4-butylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate (PubChem CID 66771496) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is (4-butylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate.

Molecular Properties

Compound Name(4-butylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
PubChem CID66771496
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Name(4-butylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
SMILESCCCCc1ccc(COC(=O)n2ccnc2[C@@H](C)c2cccc(C)c2C)cc1
InChIInChI=1S/C25H30N2O2/c1-5-6-9-21-11-13-22(14-12-21)17-29-25(28)27-16-15-26-24(27)20(4)23-10-7-8-18(2)19(23)3/h7-8,10-16,20H,5-6,9,17H2,1-4H3/t20-/m0/s1
InChIKeyJXEXLLZNGCCHMJ-FQEVSTJZSA-N
XLogP6.18
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66771564
(3,4-dimethylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66771479
(3,4-dichlorophenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66771492
(3-ethoxyphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66775201
2-(4-chlorophenyl)ethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66771474
2-ethylbutyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66771691
2-(2-methylphenyl)ethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 68676617
2,2,2-trifluoroethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66771119
(2,5-difluoro-4-methylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66771596
2-methylsulfanylethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66773203
[2-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl 2-methylpropanoate
CID 66771153
[2-[(1R)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl 2,2-dimethylpropanoate
CID 68677889

Frequently Asked Questions

What is the IUPAC name of (4-butylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate?
The IUPAC name of (4-butylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate (CID 66771496) is (4-butylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate.
What is the SMILES notation for (4-butylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate?
The canonical SMILES for (4-butylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate is CCCCc1ccc(COC(=O)n2ccnc2[C@@H](C)c2cccc(C)c2C)cc1.
What is the InChIKey of (4-butylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate?
The InChIKey is JXEXLLZNGCCHMJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-5-6-9-21-11-13-22(14-12-21)17-29-25(28)27-16-15-26-24(27)20(4)23-10-7-8-18(2)19(23)3/h7-8,10-16,20H,5-6,9,17H2,1-4H3/t20-/m0/s1.
What are the key properties of (4-butylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate?
(4-butylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate has a molecular weight of 390.53 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate is sourced from PubChem (CID 66771496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).