ethyl [4-[(3-fluoro-4-methylphenyl)carbamoylamino]-1-methylimidazol-2-yl] carbonate

C15H17FN4O4 — CID 67452693

IUPACethyl [4-[(3-fluoro-4-methylphenyl)carbamoylamino]-1-methylimidazol-2-yl] carbonate
SMILESCCOC(=O)Oc1nc(NC(=O)Nc2ccc(C)c(F)c2)cn1C
InChIInChI=1S/C15H17FN4O4/c1-4-23-15(22)24-14-19-12(8-20(14)3)18-13(21)17-10-6-5-9(2)11(16)7-10/h5-8H,4H2,1-3H3,(H2,17,18,21)
InChIKeyZJZKCVZLMWYBLC-UHFFFAOYSA-N
MW336.32 g/mol
LogP3.05
Rot. Bonds4

About ethyl [4-[(3-fluoro-4-methylphenyl)carbamoylamino]-1-methylimidazol-2-yl] carbonate

ethyl [4-[(3-fluoro-4-methylphenyl)carbamoylamino]-1-methylimidazol-2-yl] carbonate (PubChem CID 67452693) has the molecular formula C15H17FN4O4 and a molecular weight of 336.32 g/mol. Its IUPAC name is ethyl [4-[(3-fluoro-4-methylphenyl)carbamoylamino]-1-methylimidazol-2-yl] carbonate.

Molecular Properties

Compound Nameethyl [4-[(3-fluoro-4-methylphenyl)carbamoylamino]-1-methylimidazol-2-yl] carbonate
PubChem CID67452693
Molecular FormulaC15H17FN4O4
Molecular Weight336.32 g/mol
Exact Mass336.12
IUPAC Nameethyl [4-[(3-fluoro-4-methylphenyl)carbamoylamino]-1-methylimidazol-2-yl] carbonate
SMILESCCOC(=O)Oc1nc(NC(=O)Nc2ccc(C)c(F)c2)cn1C
InChIInChI=1S/C15H17FN4O4/c1-4-23-15(22)24-14-19-12(8-20(14)3)18-13(21)17-10-6-5-9(2)11(16)7-10/h5-8H,4H2,1-3H3,(H2,17,18,21)
InChIKeyZJZKCVZLMWYBLC-UHFFFAOYSA-N
XLogP3.05
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(3-fluoro-4-methylphenyl)carbamoylamino]acetate
CID 43385057
1-(3,4-dimethoxyphenyl)-3-(3-fluoro-4-methylphenyl)urea
CID 971209
ethyl 3-[(3-fluoro-4-methylphenyl)carbamoyl]-1-methylpyrazole-5-carboxylate
CID 843011
1-(2,4-diethoxypyrimidin-5-yl)-3-(3-fluoro-4-methylphenyl)urea
CID 122304334
1-(3-fluoro-4-methylphenyl)-3-(2-methoxy-4,6-dimethylpyrimidin-5-yl)urea
CID 122302650
2-(ethylamino)-N-(3-fluoro-4-methylphenyl)acetamide
CID 60641239
2-amino-N-(3-fluoro-4-methylphenyl)-2-methylbutanamide
CID 79797233
1-(3-fluoro-4-methylphenyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea
CID 51290805
1-(3-fluoro-4-methylphenyl)-3-(3-imidazo[1,2-a]pyridin-2-ylphenyl)urea
CID 121090060
2-(2-ethoxyphenoxy)-N-(3-fluoro-4-methylphenyl)propanamide
CID 24511443
N-(3-fluoro-4-methylphenyl)-4-methoxy-1-methyl-6-oxopyridine-3-carboxamide
CID 91814006
1-(2-aminoethyl)-N-(3-fluoro-4-methylphenyl)imidazole-4-carboxamide
CID 107495701

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[(3-fluoro-4-methylphenyl)carbamoylamino]-1-methylimidazol-2-yl] carbonate?
The IUPAC name of ethyl [4-[(3-fluoro-4-methylphenyl)carbamoylamino]-1-methylimidazol-2-yl] carbonate (CID 67452693) is ethyl [4-[(3-fluoro-4-methylphenyl)carbamoylamino]-1-methylimidazol-2-yl] carbonate.
What is the SMILES notation for ethyl [4-[(3-fluoro-4-methylphenyl)carbamoylamino]-1-methylimidazol-2-yl] carbonate?
The canonical SMILES for ethyl [4-[(3-fluoro-4-methylphenyl)carbamoylamino]-1-methylimidazol-2-yl] carbonate is CCOC(=O)Oc1nc(NC(=O)Nc2ccc(C)c(F)c2)cn1C.
What is the InChIKey of ethyl [4-[(3-fluoro-4-methylphenyl)carbamoylamino]-1-methylimidazol-2-yl] carbonate?
The InChIKey is ZJZKCVZLMWYBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O4/c1-4-23-15(22)24-14-19-12(8-20(14)3)18-13(21)17-10-6-5-9(2)11(16)7-10/h5-8H,4H2,1-3H3,(H2,17,18,21).
What are the key properties of ethyl [4-[(3-fluoro-4-methylphenyl)carbamoylamino]-1-methylimidazol-2-yl] carbonate?
ethyl [4-[(3-fluoro-4-methylphenyl)carbamoylamino]-1-methylimidazol-2-yl] carbonate has a molecular weight of 336.32 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[(3-fluoro-4-methylphenyl)carbamoylamino]-1-methylimidazol-2-yl] carbonate is sourced from PubChem (CID 67452693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).