methyl 3-[(2-cyanoacetyl)amino]-5-methyl-2-phenylmethoxybenzoate

C19H18N2O4 — CID 168521398

IUPACmethyl 3-[(2-cyanoacetyl)amino]-5-methyl-2-phenylmethoxybenzoate
SMILESCOC(=O)c1cc(C)cc(NC(=O)CC#N)c1OCc1ccccc1
InChIInChI=1S/C19H18N2O4/c1-13-10-15(19(23)24-2)18(16(11-13)21-17(22)8-9-20)25-12-14-6-4-3-5-7-14/h3-7,10-11H,8,12H2,1-2H3,(H,21,22)
InChIKeyMVQNBLPSRAEPPE-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.21
Rot. Bonds6

About methyl 3-[(2-cyanoacetyl)amino]-5-methyl-2-phenylmethoxybenzoate

methyl 3-[(2-cyanoacetyl)amino]-5-methyl-2-phenylmethoxybenzoate (PubChem CID 168521398) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is methyl 3-[(2-cyanoacetyl)amino]-5-methyl-2-phenylmethoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(2-cyanoacetyl)amino]-5-methyl-2-phenylmethoxybenzoate
PubChem CID168521398
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Namemethyl 3-[(2-cyanoacetyl)amino]-5-methyl-2-phenylmethoxybenzoate
SMILESCOC(=O)c1cc(C)cc(NC(=O)CC#N)c1OCc1ccccc1
InChIInChI=1S/C19H18N2O4/c1-13-10-15(19(23)24-2)18(16(11-13)21-17(22)8-9-20)25-12-14-6-4-3-5-7-14/h3-7,10-11H,8,12H2,1-2H3,(H,21,22)
InChIKeyMVQNBLPSRAEPPE-UHFFFAOYSA-N
XLogP3.21
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methyl-2-phenylmethoxybenzoate
CID 169343838
benzyl 2-[(2-cyanoacetyl)amino]benzoate
CID 168523295
2-[(2-cyanoacetyl)amino]-5-methoxycarbonylbenzoic acid
CID 168523826
N-(3-acetyl-2-hydroxy-5-methylphenyl)-2-cyanoacetamide
CID 168520579
4-methoxycarbonyl-2-methyl-3-phenylmethoxybenzoic acid
CID 90164151
N-[2-[(2-cyanoacetyl)amino]-4-methylphenyl]benzamide
CID 168521332
methyl 2-[(2-cyanoacetyl)amino]-5-iodo-4-methylbenzoate
CID 168520657
2-cyano-N-(4-cyano-3-phenylmethoxyphenyl)acetamide
CID 168523947
dimethyl 4-[3,6-bis(methoxycarbonyl)-2-phenylmethoxynaphthalen-1-yl]-3-phenylmethoxynaphthalene-2,7-dicarboxylate
CID 20755865
2-cyano-N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]acetamide
CID 20992900
2-[(2-cyanoacetyl)amino]-N-[(3-methylphenyl)methyl]benzamide
CID 168520890
2-cyano-N-(2,5-dimethylphenyl)acetamide
CID 2360619

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-cyanoacetyl)amino]-5-methyl-2-phenylmethoxybenzoate?
The IUPAC name of methyl 3-[(2-cyanoacetyl)amino]-5-methyl-2-phenylmethoxybenzoate (CID 168521398) is methyl 3-[(2-cyanoacetyl)amino]-5-methyl-2-phenylmethoxybenzoate.
What is the SMILES notation for methyl 3-[(2-cyanoacetyl)amino]-5-methyl-2-phenylmethoxybenzoate?
The canonical SMILES for methyl 3-[(2-cyanoacetyl)amino]-5-methyl-2-phenylmethoxybenzoate is COC(=O)c1cc(C)cc(NC(=O)CC#N)c1OCc1ccccc1.
What is the InChIKey of methyl 3-[(2-cyanoacetyl)amino]-5-methyl-2-phenylmethoxybenzoate?
The InChIKey is MVQNBLPSRAEPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-13-10-15(19(23)24-2)18(16(11-13)21-17(22)8-9-20)25-12-14-6-4-3-5-7-14/h3-7,10-11H,8,12H2,1-2H3,(H,21,22).
What are the key properties of methyl 3-[(2-cyanoacetyl)amino]-5-methyl-2-phenylmethoxybenzoate?
methyl 3-[(2-cyanoacetyl)amino]-5-methyl-2-phenylmethoxybenzoate has a molecular weight of 338.36 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-cyanoacetyl)amino]-5-methyl-2-phenylmethoxybenzoate is sourced from PubChem (CID 168521398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).