methyl 4-[[2-[(3-methylphenyl)methylamino]-2-oxoethyl]amino]benzoate

C18H20N2O3 — CID 108996975

IUPACmethyl 4-[[2-[(3-methylphenyl)methylamino]-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccc(NCC(=O)NCc2cccc(C)c2)cc1
InChIInChI=1S/C18H20N2O3/c1-13-4-3-5-14(10-13)11-20-17(21)12-19-16-8-6-15(7-9-16)18(22)23-2/h3-10,19H,11-12H2,1-2H3,(H,20,21)
InChIKeyUNXZTMJGTCYYLD-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.51
Rot. Bonds6

About methyl 4-[[2-[(3-methylphenyl)methylamino]-2-oxoethyl]amino]benzoate

methyl 4-[[2-[(3-methylphenyl)methylamino]-2-oxoethyl]amino]benzoate (PubChem CID 108996975) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is methyl 4-[[2-[(3-methylphenyl)methylamino]-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(3-methylphenyl)methylamino]-2-oxoethyl]amino]benzoate
PubChem CID108996975
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Namemethyl 4-[[2-[(3-methylphenyl)methylamino]-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccc(NCC(=O)NCc2cccc(C)c2)cc1
InChIInChI=1S/C18H20N2O3/c1-13-4-3-5-14(10-13)11-20-17(21)12-19-16-8-6-15(7-9-16)18(22)23-2/h3-10,19H,11-12H2,1-2H3,(H,20,21)
InChIKeyUNXZTMJGTCYYLD-UHFFFAOYSA-N
XLogP2.51
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-acetamidoanilino)-N-[(3-methylphenyl)methyl]acetamide
CID 108996973
N-[(3-methylphenyl)methyl]-2-[4-(trifluoromethyl)anilino]acetamide
CID 108996969
methyl 4-[[2,2-dimethyl-3-[(3-methylphenyl)methylamino]-3-oxopropanoyl]amino]benzoate
CID 108961919
2-(3,4-difluoroanilino)-N-[(3-methylphenyl)methyl]acetamide
CID 108997018
methyl 4-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]amino]benzoate
CID 26417354
methyl 4-[[2-(3-methylphenyl)acetyl]amino]benzoate
CID 6466904
methyl 4-[[2-[3-(benzylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate
CID 54817135
2-(methylamino)-N-[(3-methylphenyl)methyl]acetamide
CID 60913954
ethyl N-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]carbamate
CID 112992182
N-[(3-methylphenyl)methyl]-2-(2,4,6-trimethylanilino)acetamide
CID 108996939
methyl 4-[[2-(4-methylanilino)-2-oxoethyl]amino]benzoate
CID 7636745
3-(4-methylanilino)-N-[(3-methylphenyl)methyl]propanamide
CID 37430844

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(3-methylphenyl)methylamino]-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(3-methylphenyl)methylamino]-2-oxoethyl]amino]benzoate (CID 108996975) is methyl 4-[[2-[(3-methylphenyl)methylamino]-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(3-methylphenyl)methylamino]-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(3-methylphenyl)methylamino]-2-oxoethyl]amino]benzoate is COC(=O)c1ccc(NCC(=O)NCc2cccc(C)c2)cc1.
What is the InChIKey of methyl 4-[[2-[(3-methylphenyl)methylamino]-2-oxoethyl]amino]benzoate?
The InChIKey is UNXZTMJGTCYYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-13-4-3-5-14(10-13)11-20-17(21)12-19-16-8-6-15(7-9-16)18(22)23-2/h3-10,19H,11-12H2,1-2H3,(H,20,21).
What are the key properties of methyl 4-[[2-[(3-methylphenyl)methylamino]-2-oxoethyl]amino]benzoate?
methyl 4-[[2-[(3-methylphenyl)methylamino]-2-oxoethyl]amino]benzoate has a molecular weight of 312.37 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(3-methylphenyl)methylamino]-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 108996975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).