[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate

C19H26N2O5 — CID 16501470

IUPAC[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
SMILESCOc1cc(C(=O)OCC(=O)N(C)CCC#N)ccc1OCCC(C)C
InChIInChI=1S/C19H26N2O5/c1-14(2)8-11-25-16-7-6-15(12-17(16)24-4)19(23)26-13-18(22)21(3)10-5-9-20/h6-7,12,14H,5,8,10-11,13H2,1-4H3
InChIKeyHQKPAGGBTKJJMH-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.65
Rot. Bonds10

About [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate (PubChem CID 16501470) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
PubChem CID16501470
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
SMILESCOc1cc(C(=O)OCC(=O)N(C)CCC#N)ccc1OCCC(C)C
InChIInChI=1S/C19H26N2O5/c1-14(2)8-11-25-16-7-6-15(12-17(16)24-4)19(23)26-13-18(22)21(3)10-5-9-20/h6-7,12,14H,5,8,10-11,13H2,1-4H3
InChIKeyHQKPAGGBTKJJMH-UHFFFAOYSA-N
XLogP2.65
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 7861849
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7210909
N-(2-cyanoethyl)-3-(4-ethyl-2-methoxyphenoxy)-N-methylpropanamide
CID 107664858
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501289
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate
CID 8018342
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 30423493
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501579
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 8017896
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 8985498
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 7654148
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501429
N-butan-2-yl-3-methoxy-N-methyl-4-(3-methylbutoxy)benzamide
CID 75872470

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate?
The IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate (CID 16501470) is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate.
What is the SMILES notation for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate?
The canonical SMILES for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate is COc1cc(C(=O)OCC(=O)N(C)CCC#N)ccc1OCCC(C)C.
What is the InChIKey of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate?
The InChIKey is HQKPAGGBTKJJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-14(2)8-11-25-16-7-6-15(12-17(16)24-4)19(23)26-13-18(22)21(3)10-5-9-20/h6-7,12,14H,5,8,10-11,13H2,1-4H3.
What are the key properties of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate?
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate has a molecular weight of 362.43 g/mol, XLogP of 2.65, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate is sourced from PubChem (CID 16501470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).