[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[(3-methylphenyl)methoxy]benzoate

C21H22N2O4 — CID 33051733

IUPAC[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[(3-methylphenyl)methoxy]benzoate
SMILESCc1cccc(COc2cccc(C(=O)OCC(=O)N(C)CCC#N)c2)c1
InChIInChI=1S/C21H22N2O4/c1-16-6-3-7-17(12-16)14-26-19-9-4-8-18(13-19)21(25)27-15-20(24)23(2)11-5-10-22/h3-4,6-9,12-13H,5,11,14-15H2,1-2H3
InChIKeyUEYZEWJMEBHQLA-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.10
Rot. Bonds8

About [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[(3-methylphenyl)methoxy]benzoate

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[(3-methylphenyl)methoxy]benzoate (PubChem CID 33051733) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[(3-methylphenyl)methoxy]benzoate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[(3-methylphenyl)methoxy]benzoate
PubChem CID33051733
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[(3-methylphenyl)methoxy]benzoate
SMILESCc1cccc(COc2cccc(C(=O)OCC(=O)N(C)CCC#N)c2)c1
InChIInChI=1S/C21H22N2O4/c1-16-6-3-7-17(12-16)14-26-19-9-4-8-18(13-19)21(25)27-15-20(24)23(2)11-5-10-22/h3-4,6-9,12-13H,5,11,14-15H2,1-2H3
InChIKeyUEYZEWJMEBHQLA-UHFFFAOYSA-N
XLogP3.10
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 7861849
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate
CID 8018342
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7789889
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-methylbenzoate
CID 35699920
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 16514857
3-[methyl-[2-[3-[(3-methylphenyl)methoxy]phenyl]acetyl]amino]propanoic acid
CID 119362771
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55508863
(3-methylphenyl) N-(2-cyanoethyl)-N-methylcarbamate
CID 116819905
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 39868858
N-(2-cyanoethyl)-N-methyl-2-(3-methylsulfonylphenoxy)acetamide
CID 43803923
(3-methylphenyl)methyl 3-hydroxybenzoate
CID 44587285
(3-methylphenyl)methyl 3-(1,3-thiazol-4-ylmethoxy)benzoate
CID 55451662

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[(3-methylphenyl)methoxy]benzoate?
The IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[(3-methylphenyl)methoxy]benzoate (CID 33051733) is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[(3-methylphenyl)methoxy]benzoate.
What is the SMILES notation for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[(3-methylphenyl)methoxy]benzoate?
The canonical SMILES for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[(3-methylphenyl)methoxy]benzoate is Cc1cccc(COc2cccc(C(=O)OCC(=O)N(C)CCC#N)c2)c1.
What is the InChIKey of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[(3-methylphenyl)methoxy]benzoate?
The InChIKey is UEYZEWJMEBHQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-16-6-3-7-17(12-16)14-26-19-9-4-8-18(13-19)21(25)27-15-20(24)23(2)11-5-10-22/h3-4,6-9,12-13H,5,11,14-15H2,1-2H3.
What are the key properties of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[(3-methylphenyl)methoxy]benzoate?
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[(3-methylphenyl)methoxy]benzoate has a molecular weight of 366.42 g/mol, XLogP of 3.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[(3-methylphenyl)methoxy]benzoate is sourced from PubChem (CID 33051733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).