methyl 5-amino-1-[1-(4-bromophenyl)ethyl]-2-ethylimidazole-4-carboxylate

C15H18BrN3O2 — CID 103545043

IUPACmethyl 5-amino-1-[1-(4-bromophenyl)ethyl]-2-ethylimidazole-4-carboxylate
SMILESCCc1nc(C(=O)OC)c(N)n1C(C)c1ccc(Br)cc1
InChIInChI=1S/C15H18BrN3O2/c1-4-12-18-13(15(20)21-3)14(17)19(12)9(2)10-5-7-11(16)8-6-10/h5-9H,4,17H2,1-3H3
InChIKeyNVFQLYDISLSFBZ-UHFFFAOYSA-N
MW352.23 g/mol
LogP3.19
Rot. Bonds4

About methyl 5-amino-1-[1-(4-bromophenyl)ethyl]-2-ethylimidazole-4-carboxylate

methyl 5-amino-1-[1-(4-bromophenyl)ethyl]-2-ethylimidazole-4-carboxylate (PubChem CID 103545043) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is methyl 5-amino-1-[1-(4-bromophenyl)ethyl]-2-ethylimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-[1-(4-bromophenyl)ethyl]-2-ethylimidazole-4-carboxylate
PubChem CID103545043
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Namemethyl 5-amino-1-[1-(4-bromophenyl)ethyl]-2-ethylimidazole-4-carboxylate
SMILESCCc1nc(C(=O)OC)c(N)n1C(C)c1ccc(Br)cc1
InChIInChI=1S/C15H18BrN3O2/c1-4-12-18-13(15(20)21-3)14(17)19(12)9(2)10-5-7-11(16)8-6-10/h5-9H,4,17H2,1-3H3
InChIKeyNVFQLYDISLSFBZ-UHFFFAOYSA-N
XLogP3.19
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-amino-2-ethyl-1-[1-(4-methylphenyl)ethyl]imidazole-4-carboxylate
CID 103545065
methyl 5-amino-1-[1-(4-chlorophenyl)ethyl]-2-ethylimidazole-4-carboxylate
CID 103544994
methyl 5-amino-1-[1-(3-chlorophenyl)ethyl]-2-ethylimidazole-4-carboxylate
CID 103545026
methyl 5-amino-2-ethyl-1-(1-phenylpropan-2-yl)imidazole-4-carboxylate
CID 103545438
methyl 5-amino-1-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-ethylimidazole-4-carboxylate
CID 103545187
ethyl 5-amino-2-ethyl-1-(1-thiophen-3-ylethyl)imidazole-4-carboxylate
CID 62844226
methyl 5-amino-1-(4-bromo-2,6-dimethylphenyl)-2-ethylimidazole-4-carboxylate
CID 103545667
methyl 5-amino-1-(2-bromo-4-methylphenyl)-2-ethylimidazole-4-carboxylate
CID 103544566
methyl 5-amino-1-[1-(dimethylamino)-4-methylpentan-2-yl]-2-ethylimidazole-4-carboxylate
CID 103544952
methyl 5-amino-1-(2-bromophenyl)-2-ethylimidazole-4-carboxylate
CID 103544311
methyl 5-amino-2-ethyl-1-(1-thiophen-2-ylbutyl)imidazole-4-carboxylate
CID 103544931
methyl 5-amino-2-ethyl-1-[1-(oxolan-3-yl)ethyl]imidazole-4-carboxylate
CID 103546234

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-[1-(4-bromophenyl)ethyl]-2-ethylimidazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-[1-(4-bromophenyl)ethyl]-2-ethylimidazole-4-carboxylate (CID 103545043) is methyl 5-amino-1-[1-(4-bromophenyl)ethyl]-2-ethylimidazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-[1-(4-bromophenyl)ethyl]-2-ethylimidazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-[1-(4-bromophenyl)ethyl]-2-ethylimidazole-4-carboxylate is CCc1nc(C(=O)OC)c(N)n1C(C)c1ccc(Br)cc1.
What is the InChIKey of methyl 5-amino-1-[1-(4-bromophenyl)ethyl]-2-ethylimidazole-4-carboxylate?
The InChIKey is NVFQLYDISLSFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c1-4-12-18-13(15(20)21-3)14(17)19(12)9(2)10-5-7-11(16)8-6-10/h5-9H,4,17H2,1-3H3.
What are the key properties of methyl 5-amino-1-[1-(4-bromophenyl)ethyl]-2-ethylimidazole-4-carboxylate?
methyl 5-amino-1-[1-(4-bromophenyl)ethyl]-2-ethylimidazole-4-carboxylate has a molecular weight of 352.23 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-[1-(4-bromophenyl)ethyl]-2-ethylimidazole-4-carboxylate is sourced from PubChem (CID 103545043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).