methyl 4-[(4-methylphenyl)methylcarbamoylamino]benzoate

C17H18N2O3 — CID 108899109

IUPACmethyl 4-[(4-methylphenyl)methylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)NCc2ccc(C)cc2)cc1
InChIInChI=1S/C17H18N2O3/c1-12-3-5-13(6-4-12)11-18-17(21)19-15-9-7-14(8-10-15)16(20)22-2/h3-10H,11H2,1-2H3,(H2,18,19,21)
InChIKeyCFXYJBPUFRKUCC-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.10
Rot. Bonds4

About methyl 4-[(4-methylphenyl)methylcarbamoylamino]benzoate

methyl 4-[(4-methylphenyl)methylcarbamoylamino]benzoate (PubChem CID 108899109) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is methyl 4-[(4-methylphenyl)methylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-methylphenyl)methylcarbamoylamino]benzoate
PubChem CID108899109
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Namemethyl 4-[(4-methylphenyl)methylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)NCc2ccc(C)cc2)cc1
InChIInChI=1S/C17H18N2O3/c1-12-3-5-13(6-4-12)11-18-17(21)19-15-9-7-14(8-10-15)16(20)22-2/h3-10H,11H2,1-2H3,(H2,18,19,21)
InChIKeyCFXYJBPUFRKUCC-UHFFFAOYSA-N
XLogP3.10
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[[(4-methoxyphenyl)carbamoylamino]methyl]benzoate
CID 34667949
methyl 4-[[4-[(dimethylamino)methyl]phenyl]methylcarbamoylamino]benzoate
CID 47039872
1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)urea
CID 2982210
ethyl 4-[(4-fluorophenyl)methylcarbamoylamino]benzoate
CID 108867631
ethyl 4-(benzylcarbamoylamino)benzoate
CID 6457861
1-[4-(diethylamino)phenyl]-3-[(4-methylphenyl)methyl]urea
CID 108899132
1-[4-(methanesulfonamido)phenyl]-3-[(4-methylphenyl)methyl]urea
CID 108875243
methyl 4-[4-[[2-(4-methylphenyl)acetyl]amino]anilino]benzoate
CID 112988583
1-O-methyl 4-O-[2-[(4-methylphenyl)methylamino]-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7296519
4-[(4-methylphenyl)methylcarbamoylamino]benzenesulfonic acid
CID 108899031
ethyl 4-[[(4-ethoxycarbonyloxyphenyl)carbamoylamino]methyl]benzoate
CID 108865745
methyl 4-[[6-[(4-methylphenyl)methylamino]pyridine-3-carbonyl]amino]benzoate
CID 109156010

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-methylphenyl)methylcarbamoylamino]benzoate?
The IUPAC name of methyl 4-[(4-methylphenyl)methylcarbamoylamino]benzoate (CID 108899109) is methyl 4-[(4-methylphenyl)methylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 4-[(4-methylphenyl)methylcarbamoylamino]benzoate?
The canonical SMILES for methyl 4-[(4-methylphenyl)methylcarbamoylamino]benzoate is COC(=O)c1ccc(NC(=O)NCc2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[(4-methylphenyl)methylcarbamoylamino]benzoate?
The InChIKey is CFXYJBPUFRKUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-12-3-5-13(6-4-12)11-18-17(21)19-15-9-7-14(8-10-15)16(20)22-2/h3-10H,11H2,1-2H3,(H2,18,19,21).
What are the key properties of methyl 4-[(4-methylphenyl)methylcarbamoylamino]benzoate?
methyl 4-[(4-methylphenyl)methylcarbamoylamino]benzoate has a molecular weight of 298.34 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-methylphenyl)methylcarbamoylamino]benzoate is sourced from PubChem (CID 108899109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).