methyl 2-[2-(4-methylphenyl)ethylcarbamoylamino]benzoate

C18H20N2O3 — CID 108891044

IUPACmethyl 2-[2-(4-methylphenyl)ethylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NCCc1ccc(C)cc1
InChIInChI=1S/C18H20N2O3/c1-13-7-9-14(10-8-13)11-12-19-18(22)20-16-6-4-3-5-15(16)17(21)23-2/h3-10H,11-12H2,1-2H3,(H2,19,20,22)
InChIKeyHLWVPKDXWXFAIX-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.15
Rot. Bonds5

About methyl 2-[2-(4-methylphenyl)ethylcarbamoylamino]benzoate

methyl 2-[2-(4-methylphenyl)ethylcarbamoylamino]benzoate (PubChem CID 108891044) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is methyl 2-[2-(4-methylphenyl)ethylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(4-methylphenyl)ethylcarbamoylamino]benzoate
PubChem CID108891044
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Namemethyl 2-[2-(4-methylphenyl)ethylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NCCc1ccc(C)cc1
InChIInChI=1S/C18H20N2O3/c1-13-7-9-14(10-8-13)11-12-19-18(22)20-16-6-4-3-5-15(16)17(21)23-2/h3-10H,11-12H2,1-2H3,(H2,19,20,22)
InChIKeyHLWVPKDXWXFAIX-UHFFFAOYSA-N
XLogP3.15
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(2-phenylethylcarbamoylamino)benzoate
CID 3813760
4-[2-[(2-methoxycarbonylphenyl)carbamoylamino]ethyl]benzoic acid
CID 170554504
methyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoylamino]benzoate
CID 113217513
methyl 2-[[2-[2-(4-chlorophenyl)ethylamino]-2-oxoacetyl]amino]benzoate
CID 108985817
ethyl 2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]benzoate
CID 13352291
methyl 2-[[3-[(4-methylphenyl)methylamino]-3-oxopropanoyl]amino]benzoate
CID 108945817
methyl 2-[[3-[2-(4-chlorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108949851
methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethylcarbamoylamino]benzoate
CID 108874874
methyl 2-[2-(3,4-dimethylphenoxy)ethylcarbamoylamino]benzoate
CID 112974199
ethyl 2-(2-pyridin-3-ylethylcarbamoylamino)benzoate
CID 4996691
2-[2-(4-fluorophenyl)ethylcarbamoylamino]benzamide
CID 108902156
methyl 2-[(3,4-dichlorophenyl)methylcarbamoylamino]benzoate
CID 1294805

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-methylphenyl)ethylcarbamoylamino]benzoate?
The IUPAC name of methyl 2-[2-(4-methylphenyl)ethylcarbamoylamino]benzoate (CID 108891044) is methyl 2-[2-(4-methylphenyl)ethylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 2-[2-(4-methylphenyl)ethylcarbamoylamino]benzoate?
The canonical SMILES for methyl 2-[2-(4-methylphenyl)ethylcarbamoylamino]benzoate is COC(=O)c1ccccc1NC(=O)NCCc1ccc(C)cc1.
What is the InChIKey of methyl 2-[2-(4-methylphenyl)ethylcarbamoylamino]benzoate?
The InChIKey is HLWVPKDXWXFAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-13-7-9-14(10-8-13)11-12-19-18(22)20-16-6-4-3-5-15(16)17(21)23-2/h3-10H,11-12H2,1-2H3,(H2,19,20,22).
What are the key properties of methyl 2-[2-(4-methylphenyl)ethylcarbamoylamino]benzoate?
methyl 2-[2-(4-methylphenyl)ethylcarbamoylamino]benzoate has a molecular weight of 312.37 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-methylphenyl)ethylcarbamoylamino]benzoate is sourced from PubChem (CID 108891044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).