dimethyl 5-[(2-phenylacetyl)amino]benzene-1,3-dicarboxylate

C18H17NO5 — CID 668857

IUPACdimethyl 5-[(2-phenylacetyl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)Cc2ccccc2)cc(C(=O)OC)c1
InChIInChI=1S/C18H17NO5/c1-23-17(21)13-9-14(18(22)24-2)11-15(10-13)19-16(20)8-12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3,(H,19,20)
InChIKeyVBOAAKYHZPYFAK-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.44
Rot. Bonds5

About dimethyl 5-[(2-phenylacetyl)amino]benzene-1,3-dicarboxylate

dimethyl 5-[(2-phenylacetyl)amino]benzene-1,3-dicarboxylate (PubChem CID 668857) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is dimethyl 5-[(2-phenylacetyl)amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(2-phenylacetyl)amino]benzene-1,3-dicarboxylate
PubChem CID668857
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Namedimethyl 5-[(2-phenylacetyl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)Cc2ccccc2)cc(C(=O)OC)c1
InChIInChI=1S/C18H17NO5/c1-23-17(21)13-9-14(18(22)24-2)11-15(10-13)19-16(20)8-12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3,(H,19,20)
InChIKeyVBOAAKYHZPYFAK-UHFFFAOYSA-N
XLogP2.44
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2-phenylacetyl)amino]benzene-1,3-dicarboxylic acid
CID 1369682
methyl 3-[[(3,5-dimethoxybenzoyl)amino]methyl]-5-[(2-phenylacetyl)amino]benzoate
CID 42406364
methyl 4-chloro-3-[(2-phenylacetyl)amino]benzoate
CID 956278
dimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate
CID 4100677
dimethyl benzene-1,3-dicarboxylate;1-phenylpropan-2-one
CID 174735167
dimethyl 5-[[2-(2,4-dichlorophenyl)acetyl]amino]benzene-1,3-dicarboxylate
CID 4810799
dimethyl 5-[[2-(3-ethylphenoxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 2711605
methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
CID 108952857
N-tert-butyl-3,5-bis[(2-phenylacetyl)amino]benzamide
CID 1370326
propan-2-yl 3-[(2-phenylacetyl)amino]benzoate
CID 23905172
methyl 3-[[2-(3-chlorophenyl)acetyl]amino]benzoate
CID 62505130
dimethyl 5-[[2-(dimethylamino)acetyl]amino]benzene-1,3-dicarboxylate
CID 17376207

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(2-phenylacetyl)amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(2-phenylacetyl)amino]benzene-1,3-dicarboxylate (CID 668857) is dimethyl 5-[(2-phenylacetyl)amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(2-phenylacetyl)amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(2-phenylacetyl)amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)Cc2ccccc2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(2-phenylacetyl)amino]benzene-1,3-dicarboxylate?
The InChIKey is VBOAAKYHZPYFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-23-17(21)13-9-14(18(22)24-2)11-15(10-13)19-16(20)8-12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3,(H,19,20).
What are the key properties of dimethyl 5-[(2-phenylacetyl)amino]benzene-1,3-dicarboxylate?
dimethyl 5-[(2-phenylacetyl)amino]benzene-1,3-dicarboxylate has a molecular weight of 327.34 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(2-phenylacetyl)amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 668857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).