methyl 5-cyano-2-[[2-(dimethylcarbamoyl)anilino]methyl]benzoate

C19H19N3O3 — CID 126485473

IUPACmethyl 5-cyano-2-[[2-(dimethylcarbamoyl)anilino]methyl]benzoate
SMILESCOC(=O)c1cc(C#N)ccc1CNc1ccccc1C(=O)N(C)C
InChIInChI=1S/C19H19N3O3/c1-22(2)18(23)15-6-4-5-7-17(15)21-12-14-9-8-13(11-20)10-16(14)19(24)25-3/h4-10,21H,12H2,1-3H3
InChIKeyOZNKAADFDAKBKB-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.66
Rot. Bonds5

About methyl 5-cyano-2-[[2-(dimethylcarbamoyl)anilino]methyl]benzoate

methyl 5-cyano-2-[[2-(dimethylcarbamoyl)anilino]methyl]benzoate (PubChem CID 126485473) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is methyl 5-cyano-2-[[2-(dimethylcarbamoyl)anilino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 5-cyano-2-[[2-(dimethylcarbamoyl)anilino]methyl]benzoate
PubChem CID126485473
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Namemethyl 5-cyano-2-[[2-(dimethylcarbamoyl)anilino]methyl]benzoate
SMILESCOC(=O)c1cc(C#N)ccc1CNc1ccccc1C(=O)N(C)C
InChIInChI=1S/C19H19N3O3/c1-22(2)18(23)15-6-4-5-7-17(15)21-12-14-9-8-13(11-20)10-16(14)19(24)25-3/h4-10,21H,12H2,1-3H3
InChIKeyOZNKAADFDAKBKB-UHFFFAOYSA-N
XLogP2.66
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(4-cyanoanilino)methyl]benzoate
CID 43763733
methyl 2-[(3-cyanoanilino)methyl]benzoate
CID 43762462
2-[(2-fluorophenyl)methylamino]-N,N-dimethylbenzamide
CID 43432309
methyl 2-(2-amino-4-cyanoanilino)benzoate
CID 82487262
methyl 3-[(3-cyanophenyl)methylamino]-2-methylbenzoate
CID 43714422
methyl 2-[2-(4-cyanophenoxy)ethylamino]benzoate
CID 55433295
2-[(5-cyano-2-methylanilino)methyl]benzamide
CID 62103575
methyl 2-[(5-bromo-2-cyanoanilino)methyl]benzoate
CID 107797425
methyl 2-[(5-chloro-2-cyanoanilino)methyl]benzoate
CID 43780521
methyl 2-[[(3-cyanophenyl)methylamino]methyl]benzoate
CID 60917853
methyl 2-[[[2-(dimethylamino)-3-pyridinyl]amino]methyl]benzoate
CID 43784170
N,N-dimethyl-2-(prop-2-ynylamino)benzamide
CID 63953084

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-2-[[2-(dimethylcarbamoyl)anilino]methyl]benzoate?
The IUPAC name of methyl 5-cyano-2-[[2-(dimethylcarbamoyl)anilino]methyl]benzoate (CID 126485473) is methyl 5-cyano-2-[[2-(dimethylcarbamoyl)anilino]methyl]benzoate.
What is the SMILES notation for methyl 5-cyano-2-[[2-(dimethylcarbamoyl)anilino]methyl]benzoate?
The canonical SMILES for methyl 5-cyano-2-[[2-(dimethylcarbamoyl)anilino]methyl]benzoate is COC(=O)c1cc(C#N)ccc1CNc1ccccc1C(=O)N(C)C.
What is the InChIKey of methyl 5-cyano-2-[[2-(dimethylcarbamoyl)anilino]methyl]benzoate?
The InChIKey is OZNKAADFDAKBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-22(2)18(23)15-6-4-5-7-17(15)21-12-14-9-8-13(11-20)10-16(14)19(24)25-3/h4-10,21H,12H2,1-3H3.
What are the key properties of methyl 5-cyano-2-[[2-(dimethylcarbamoyl)anilino]methyl]benzoate?
methyl 5-cyano-2-[[2-(dimethylcarbamoyl)anilino]methyl]benzoate has a molecular weight of 337.38 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-2-[[2-(dimethylcarbamoyl)anilino]methyl]benzoate is sourced from PubChem (CID 126485473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).