ethyl 2-[4-[(2,4-dichlorophenyl)methyl]-3-(ethylcarbamoyl)-2-oxoimidazol-1-yl]acetate

C17H19Cl2N3O4 — CID 137368505

IUPACethyl 2-[4-[(2,4-dichlorophenyl)methyl]-3-(ethylcarbamoyl)-2-oxoimidazol-1-yl]acetate
SMILESCCNC(=O)n1c(Cc2ccc(Cl)cc2Cl)cn(CC(=O)OCC)c1=O
InChIInChI=1S/C17H19Cl2N3O4/c1-3-20-16(24)22-13(7-11-5-6-12(18)8-14(11)19)9-21(17(22)25)10-15(23)26-4-2/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,20,24)
InChIKeyGYPDVAGHCCLLLK-UHFFFAOYSA-N
MW400.26 g/mol
LogP2.69
Rot. Bonds6

About ethyl 2-[4-[(2,4-dichlorophenyl)methyl]-3-(ethylcarbamoyl)-2-oxoimidazol-1-yl]acetate

ethyl 2-[4-[(2,4-dichlorophenyl)methyl]-3-(ethylcarbamoyl)-2-oxoimidazol-1-yl]acetate (PubChem CID 137368505) has the molecular formula C17H19Cl2N3O4 and a molecular weight of 400.26 g/mol. Its IUPAC name is ethyl 2-[4-[(2,4-dichlorophenyl)methyl]-3-(ethylcarbamoyl)-2-oxoimidazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(2,4-dichlorophenyl)methyl]-3-(ethylcarbamoyl)-2-oxoimidazol-1-yl]acetate
PubChem CID137368505
Molecular FormulaC17H19Cl2N3O4
Molecular Weight400.26 g/mol
Exact Mass399.08
IUPAC Nameethyl 2-[4-[(2,4-dichlorophenyl)methyl]-3-(ethylcarbamoyl)-2-oxoimidazol-1-yl]acetate
SMILESCCNC(=O)n1c(Cc2ccc(Cl)cc2Cl)cn(CC(=O)OCC)c1=O
InChIInChI=1S/C17H19Cl2N3O4/c1-3-20-16(24)22-13(7-11-5-6-12(18)8-14(11)19)9-21(17(22)25)10-15(23)26-4-2/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,20,24)
InChIKeyGYPDVAGHCCLLLK-UHFFFAOYSA-N
XLogP2.69
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2,4-dichlorophenyl)methyl]-3-(ethylcarbamoyl)-2-oxoimidazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[(2,4-dichlorophenyl)methyl]-3-(ethylcarbamoyl)-2-oxoimidazol-1-yl]acetate (CID 137368505) is ethyl 2-[4-[(2,4-dichlorophenyl)methyl]-3-(ethylcarbamoyl)-2-oxoimidazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(2,4-dichlorophenyl)methyl]-3-(ethylcarbamoyl)-2-oxoimidazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(2,4-dichlorophenyl)methyl]-3-(ethylcarbamoyl)-2-oxoimidazol-1-yl]acetate is CCNC(=O)n1c(Cc2ccc(Cl)cc2Cl)cn(CC(=O)OCC)c1=O.
What is the InChIKey of ethyl 2-[4-[(2,4-dichlorophenyl)methyl]-3-(ethylcarbamoyl)-2-oxoimidazol-1-yl]acetate?
The InChIKey is GYPDVAGHCCLLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N3O4/c1-3-20-16(24)22-13(7-11-5-6-12(18)8-14(11)19)9-21(17(22)25)10-15(23)26-4-2/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,20,24).
What are the key properties of ethyl 2-[4-[(2,4-dichlorophenyl)methyl]-3-(ethylcarbamoyl)-2-oxoimidazol-1-yl]acetate?
ethyl 2-[4-[(2,4-dichlorophenyl)methyl]-3-(ethylcarbamoyl)-2-oxoimidazol-1-yl]acetate has a molecular weight of 400.26 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2,4-dichlorophenyl)methyl]-3-(ethylcarbamoyl)-2-oxoimidazol-1-yl]acetate is sourced from PubChem (CID 137368505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).