methyl 3-[(5-fluoro-2-methylphenyl)methylcarbamoylamino]benzoate

C17H17FN2O3 — CID 4524189

IUPACmethyl 3-[(5-fluoro-2-methylphenyl)methylcarbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)NCc2cc(F)ccc2C)c1
InChIInChI=1S/C17H17FN2O3/c1-11-6-7-14(18)8-13(11)10-19-17(22)20-15-5-3-4-12(9-15)16(21)23-2/h3-9H,10H2,1-2H3,(H2,19,20,22)
InChIKeyLKTMFZKFHCZCBA-UHFFFAOYSA-N
MW316.33 g/mol
LogP3.24
Rot. Bonds4

About methyl 3-[(5-fluoro-2-methylphenyl)methylcarbamoylamino]benzoate

methyl 3-[(5-fluoro-2-methylphenyl)methylcarbamoylamino]benzoate (PubChem CID 4524189) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is methyl 3-[(5-fluoro-2-methylphenyl)methylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(5-fluoro-2-methylphenyl)methylcarbamoylamino]benzoate
PubChem CID4524189
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Namemethyl 3-[(5-fluoro-2-methylphenyl)methylcarbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)NCc2cc(F)ccc2C)c1
InChIInChI=1S/C17H17FN2O3/c1-11-6-7-14(18)8-13(11)10-19-17(22)20-15-5-3-4-12(9-15)16(21)23-2/h3-9H,10H2,1-2H3,(H2,19,20,22)
InChIKeyLKTMFZKFHCZCBA-UHFFFAOYSA-N
XLogP3.24
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[(5-fluoro-2-methylphenyl)methylcarbamothioylamino]benzoate
CID 23735790
methyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoylamino]benzoate
CID 3591060
methyl 3-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylcarbamoylamino]benzoate
CID 20928699
methyl 3-(pyridin-4-ylmethylcarbamoylamino)benzoate
CID 110706370
methyl 3-[3-(2-methylphenoxy)propylcarbamoylamino]benzoate
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methyl 3-(2-methylpropylcarbamoylamino)benzoate
CID 39732859
methyl 3-[[2-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]benzoate
CID 47040079
5-[(3-methoxycarbonylphenyl)carbamoylamino]pentanoic acid
CID 58757430
3-acetamido-N-[(5-fluoro-2-methoxyphenyl)methyl]benzamide
CID 110793473
methyl 3-[(2-methoxyphenyl)methylcarbamothioylamino]benzoate
CID 100591236
ethyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoylamino]benzoate
CID 3733924
methyl 3-[(2,4-difluorobenzoyl)amino]benzoate
CID 40652964

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-fluoro-2-methylphenyl)methylcarbamoylamino]benzoate?
The IUPAC name of methyl 3-[(5-fluoro-2-methylphenyl)methylcarbamoylamino]benzoate (CID 4524189) is methyl 3-[(5-fluoro-2-methylphenyl)methylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 3-[(5-fluoro-2-methylphenyl)methylcarbamoylamino]benzoate?
The canonical SMILES for methyl 3-[(5-fluoro-2-methylphenyl)methylcarbamoylamino]benzoate is COC(=O)c1cccc(NC(=O)NCc2cc(F)ccc2C)c1.
What is the InChIKey of methyl 3-[(5-fluoro-2-methylphenyl)methylcarbamoylamino]benzoate?
The InChIKey is LKTMFZKFHCZCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3/c1-11-6-7-14(18)8-13(11)10-19-17(22)20-15-5-3-4-12(9-15)16(21)23-2/h3-9H,10H2,1-2H3,(H2,19,20,22).
What are the key properties of methyl 3-[(5-fluoro-2-methylphenyl)methylcarbamoylamino]benzoate?
methyl 3-[(5-fluoro-2-methylphenyl)methylcarbamoylamino]benzoate has a molecular weight of 316.33 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-fluoro-2-methylphenyl)methylcarbamoylamino]benzoate is sourced from PubChem (CID 4524189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).