methyl 3-[2-cyanoethyl-(3-methylphenyl)carbamoyl]benzoate

C19H18N2O3 — CID 47092177

IUPACmethyl 3-[2-cyanoethyl-(3-methylphenyl)carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N(CCC#N)c2cccc(C)c2)c1
InChIInChI=1S/C19H18N2O3/c1-14-6-3-9-17(12-14)21(11-5-10-20)18(22)15-7-4-8-16(13-15)19(23)24-2/h3-4,6-9,12-13H,5,11H2,1-2H3
InChIKeyFXDOSKIRUDLJCG-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.34
Rot. Bonds5

About methyl 3-[2-cyanoethyl-(3-methylphenyl)carbamoyl]benzoate

methyl 3-[2-cyanoethyl-(3-methylphenyl)carbamoyl]benzoate (PubChem CID 47092177) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is methyl 3-[2-cyanoethyl-(3-methylphenyl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-cyanoethyl-(3-methylphenyl)carbamoyl]benzoate
PubChem CID47092177
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Namemethyl 3-[2-cyanoethyl-(3-methylphenyl)carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N(CCC#N)c2cccc(C)c2)c1
InChIInChI=1S/C19H18N2O3/c1-14-6-3-9-17(12-14)21(11-5-10-20)18(22)15-7-4-8-16(13-15)19(23)24-2/h3-4,6-9,12-13H,5,11H2,1-2H3
InChIKeyFXDOSKIRUDLJCG-UHFFFAOYSA-N
XLogP3.34
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-bis(2-cyanoethyl)-3-methylbenzamide
CID 2204619
N-(2-cyanoethyl)-N-(4-methylphenyl)benzamide
CID 2429232
N-(2-hydroxyethyl)-N-(3-methylphenyl)benzamide
CID 91297666
methyl 5-[2-cyanoethyl-(3,4-dimethylphenyl)carbamoyl]furan-3-carboxylate
CID 86791153
[3-(methoxycarbonylamino)phenyl] N-(2-cyanoethyl)-N-(3-methylphenyl)carbamate
CID 22756963
3-cyano-N-ethyl-N-(3-methylphenyl)benzamide
CID 60737545
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7789889
methyl 4-[2-cyanoethyl(methyl)amino]benzoate
CID 117029429
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-cyanobenzoate
CID 2627241
methyl 3-(2-cyanoethoxy)benzoate
CID 69003479
4-methyl-N-(3-methylphenyl)-N-propylbenzamide
CID 17319549
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-methylbenzoate
CID 35699920

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-cyanoethyl-(3-methylphenyl)carbamoyl]benzoate?
The IUPAC name of methyl 3-[2-cyanoethyl-(3-methylphenyl)carbamoyl]benzoate (CID 47092177) is methyl 3-[2-cyanoethyl-(3-methylphenyl)carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[2-cyanoethyl-(3-methylphenyl)carbamoyl]benzoate?
The canonical SMILES for methyl 3-[2-cyanoethyl-(3-methylphenyl)carbamoyl]benzoate is COC(=O)c1cccc(C(=O)N(CCC#N)c2cccc(C)c2)c1.
What is the InChIKey of methyl 3-[2-cyanoethyl-(3-methylphenyl)carbamoyl]benzoate?
The InChIKey is FXDOSKIRUDLJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-14-6-3-9-17(12-14)21(11-5-10-20)18(22)15-7-4-8-16(13-15)19(23)24-2/h3-4,6-9,12-13H,5,11H2,1-2H3.
What are the key properties of methyl 3-[2-cyanoethyl-(3-methylphenyl)carbamoyl]benzoate?
methyl 3-[2-cyanoethyl-(3-methylphenyl)carbamoyl]benzoate has a molecular weight of 322.36 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-cyanoethyl-(3-methylphenyl)carbamoyl]benzoate is sourced from PubChem (CID 47092177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).