ethyl 1-[2-carbamoyl-3-(4-chlorophenyl)-3-methylbutyl]-5-methylimidazole-4-carboxylate

C19H24ClN3O3 — CID 57227142

IUPACethyl 1-[2-carbamoyl-3-(4-chlorophenyl)-3-methylbutyl]-5-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1ncn(CC(C(N)=O)C(C)(C)c2ccc(Cl)cc2)c1C
InChIInChI=1S/C19H24ClN3O3/c1-5-26-18(25)16-12(2)23(11-22-16)10-15(17(21)24)19(3,4)13-6-8-14(20)9-7-13/h6-9,11,15H,5,10H2,1-4H3,(H2,21,24)
InChIKeyNYRHDPQHOBUZKI-UHFFFAOYSA-N
MW377.87 g/mol
LogP3.10
Rot. Bonds7

About ethyl 1-[2-carbamoyl-3-(4-chlorophenyl)-3-methylbutyl]-5-methylimidazole-4-carboxylate

ethyl 1-[2-carbamoyl-3-(4-chlorophenyl)-3-methylbutyl]-5-methylimidazole-4-carboxylate (PubChem CID 57227142) has the molecular formula C19H24ClN3O3 and a molecular weight of 377.87 g/mol. Its IUPAC name is ethyl 1-[2-carbamoyl-3-(4-chlorophenyl)-3-methylbutyl]-5-methylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-carbamoyl-3-(4-chlorophenyl)-3-methylbutyl]-5-methylimidazole-4-carboxylate
PubChem CID57227142
Molecular FormulaC19H24ClN3O3
Molecular Weight377.87 g/mol
Exact Mass377.15
IUPAC Nameethyl 1-[2-carbamoyl-3-(4-chlorophenyl)-3-methylbutyl]-5-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1ncn(CC(C(N)=O)C(C)(C)c2ccc(Cl)cc2)c1C
InChIInChI=1S/C19H24ClN3O3/c1-5-26-18(25)16-12(2)23(11-22-16)10-15(17(21)24)19(3,4)13-6-8-14(20)9-7-13/h6-9,11,15H,5,10H2,1-4H3,(H2,21,24)
InChIKeyNYRHDPQHOBUZKI-UHFFFAOYSA-N
XLogP3.10
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-methyl-1-prop-2-enylimidazole-4-carboxylate
CID 11550156
ethyl 2-(4-chlorophenyl)-5-methyltriazole-4-carboxylate
CID 50849373
ethyl 1,5-dimethylimidazole-4-carboxylate
CID 13143714
ethyl 1-(2-aminoethyl)-5-(4-chlorophenyl)triazole-4-carboxylate
CID 103105629
ethyl 1-[(4-chlorophenyl)methyl]-5-[(4-chlorophenyl)sulfonylamino]imidazole-4-carboxylate
CID 11496184
ethyl 5-amino-1-(3,3-dimethylbutan-2-yl)imidazole-4-carboxylate
CID 113458027
ethyl 5-methyl-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate
CID 59677265
diethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate
CID 7184900
ethyl 4-acetyl-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxylate
CID 162535284
ethyl 1-(4-chlorophenyl)-5-methoxy-4-methylpyrazole-3-carboxylate
CID 142640195
ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
CID 160629016
ethyl 2-(4-chlorophenyl)-2,3-dimethylbutanoate
CID 117047943

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-carbamoyl-3-(4-chlorophenyl)-3-methylbutyl]-5-methylimidazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-carbamoyl-3-(4-chlorophenyl)-3-methylbutyl]-5-methylimidazole-4-carboxylate (CID 57227142) is ethyl 1-[2-carbamoyl-3-(4-chlorophenyl)-3-methylbutyl]-5-methylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-carbamoyl-3-(4-chlorophenyl)-3-methylbutyl]-5-methylimidazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-carbamoyl-3-(4-chlorophenyl)-3-methylbutyl]-5-methylimidazole-4-carboxylate is CCOC(=O)c1ncn(CC(C(N)=O)C(C)(C)c2ccc(Cl)cc2)c1C.
What is the InChIKey of ethyl 1-[2-carbamoyl-3-(4-chlorophenyl)-3-methylbutyl]-5-methylimidazole-4-carboxylate?
The InChIKey is NYRHDPQHOBUZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O3/c1-5-26-18(25)16-12(2)23(11-22-16)10-15(17(21)24)19(3,4)13-6-8-14(20)9-7-13/h6-9,11,15H,5,10H2,1-4H3,(H2,21,24).
What are the key properties of ethyl 1-[2-carbamoyl-3-(4-chlorophenyl)-3-methylbutyl]-5-methylimidazole-4-carboxylate?
ethyl 1-[2-carbamoyl-3-(4-chlorophenyl)-3-methylbutyl]-5-methylimidazole-4-carboxylate has a molecular weight of 377.87 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-carbamoyl-3-(4-chlorophenyl)-3-methylbutyl]-5-methylimidazole-4-carboxylate is sourced from PubChem (CID 57227142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).