[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate

C23H26N2O4 — CID 7194186

IUPAC[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
SMILESCc1ccc(N(CCC#N)C(=O)COC(=O)c2ccc(OCC(C)C)cc2)cc1
InChIInChI=1S/C23H26N2O4/c1-17(2)15-28-21-11-7-19(8-12-21)23(27)29-16-22(26)25(14-4-13-24)20-9-5-18(3)6-10-20/h5-12,17H,4,14-16H2,1-3H3
InChIKeyRGLZUVQZQFYADA-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.13
Rot. Bonds9

About [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate

[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate (PubChem CID 7194186) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
PubChem CID7194186
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
SMILESCc1ccc(N(CCC#N)C(=O)COC(=O)c2ccc(OCC(C)C)cc2)cc1
InChIInChI=1S/C23H26N2O4/c1-17(2)15-28-21-11-7-19(8-12-21)23(27)29-16-22(26)25(14-4-13-24)20-9-5-18(3)6-10-20/h5-12,17H,4,14-16H2,1-3H3
InChIKeyRGLZUVQZQFYADA-UHFFFAOYSA-N
XLogP4.13
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 16503076
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7210909
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-cyanobenzoate
CID 2592354
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133503
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 30801137
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598139
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 4-fluorobenzoate
CID 2640344
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 7855024
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 2571995
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-cyanobenzoate
CID 2627241
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7234250
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] pyridine-3-carboxylate
CID 9413645

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate?
The IUPAC name of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate (CID 7194186) is [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate is Cc1ccc(N(CCC#N)C(=O)COC(=O)c2ccc(OCC(C)C)cc2)cc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate?
The InChIKey is RGLZUVQZQFYADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-17(2)15-28-21-11-7-19(8-12-21)23(27)29-16-22(26)25(14-4-13-24)20-9-5-18(3)6-10-20/h5-12,17H,4,14-16H2,1-3H3.
What are the key properties of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate?
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate has a molecular weight of 394.47 g/mol, XLogP of 4.13, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 7194186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).