methyl 3-[[2-(N-acetyl-2,3-dimethylanilino)acetyl]amino]benzoate

C20H22N2O4 — CID 113168964

IUPACmethyl 3-[[2-(N-acetyl-2,3-dimethylanilino)acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CN(C(C)=O)c2cccc(C)c2C)c1
InChIInChI=1S/C20H22N2O4/c1-13-7-5-10-18(14(13)2)22(15(3)23)12-19(24)21-17-9-6-8-16(11-17)20(25)26-4/h5-11H,12H2,1-4H3,(H,21,24)
InChIKeyVCWVXNVSVLWGEY-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.08
Rot. Bonds5

About methyl 3-[[2-(N-acetyl-2,3-dimethylanilino)acetyl]amino]benzoate

methyl 3-[[2-(N-acetyl-2,3-dimethylanilino)acetyl]amino]benzoate (PubChem CID 113168964) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl 3-[[2-(N-acetyl-2,3-dimethylanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(N-acetyl-2,3-dimethylanilino)acetyl]amino]benzoate
PubChem CID113168964
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namemethyl 3-[[2-(N-acetyl-2,3-dimethylanilino)acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CN(C(C)=O)c2cccc(C)c2C)c1
InChIInChI=1S/C20H22N2O4/c1-13-7-5-10-18(14(13)2)22(15(3)23)12-19(24)21-17-9-6-8-16(11-17)20(25)26-4/h5-11H,12H2,1-4H3,(H,21,24)
InChIKeyVCWVXNVSVLWGEY-UHFFFAOYSA-N
XLogP3.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[2-(N-acetyl-2-ethylanilino)acetyl]amino]benzoate
CID 113169158
ethyl 2-[acetyl-[2-(3-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate
CID 113180608
methyl 4-[acetyl-[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate
CID 113176469
N-(3-acetylphenyl)-2-(N,2,3-trimethylanilino)acetamide
CID 52689391
methyl 3-[[2-[N-acetyl-4-(diethylamino)anilino]acetyl]amino]benzoate
CID 113176932
methyl 3-[[2-(N-acetyl-4-propan-2-ylanilino)acetyl]amino]benzoate
CID 113169884
2-(N-acetyl-2,3-dimethylanilino)-N-(2,5-dimethylphenyl)acetamide
CID 113168914
methyl 3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]benzoate
CID 113164089
methyl 2-[acetyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]benzoate
CID 113176144
2-(N-acetyl-3-chloro-2-methylanilino)-N-(3-chloro-4-methylphenyl)acetamide
CID 113171770
2-(N-acetyl-2,3-dimethylanilino)-N-(2,3,4-trifluorophenyl)acetamide
CID 113169007
2-(N-acetyl-2-methylanilino)-N-(3,4-dimethoxyphenyl)acetamide
CID 113167396

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(N-acetyl-2,3-dimethylanilino)acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(N-acetyl-2,3-dimethylanilino)acetyl]amino]benzoate (CID 113168964) is methyl 3-[[2-(N-acetyl-2,3-dimethylanilino)acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(N-acetyl-2,3-dimethylanilino)acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(N-acetyl-2,3-dimethylanilino)acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CN(C(C)=O)c2cccc(C)c2C)c1.
What is the InChIKey of methyl 3-[[2-(N-acetyl-2,3-dimethylanilino)acetyl]amino]benzoate?
The InChIKey is VCWVXNVSVLWGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-13-7-5-10-18(14(13)2)22(15(3)23)12-19(24)21-17-9-6-8-16(11-17)20(25)26-4/h5-11H,12H2,1-4H3,(H,21,24).
What are the key properties of methyl 3-[[2-(N-acetyl-2,3-dimethylanilino)acetyl]amino]benzoate?
methyl 3-[[2-(N-acetyl-2,3-dimethylanilino)acetyl]amino]benzoate has a molecular weight of 354.41 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(N-acetyl-2,3-dimethylanilino)acetyl]amino]benzoate is sourced from PubChem (CID 113168964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).