methyl 4-[2-[N-(2-cyanoethyl)anilino]-2-oxoethoxy]benzoate

C19H18N2O4 — CID 51172550

IUPACmethyl 4-[2-[N-(2-cyanoethyl)anilino]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)N(CCC#N)c2ccccc2)cc1
InChIInChI=1S/C19H18N2O4/c1-24-19(23)15-8-10-17(11-9-15)25-14-18(22)21(13-5-12-20)16-6-3-2-4-7-16/h2-4,6-11H,5,13-14H2,1H3
InChIKeyMKBXXXJKGSLGRL-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.80
Rot. Bonds7

About methyl 4-[2-[N-(2-cyanoethyl)anilino]-2-oxoethoxy]benzoate

methyl 4-[2-[N-(2-cyanoethyl)anilino]-2-oxoethoxy]benzoate (PubChem CID 51172550) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is methyl 4-[2-[N-(2-cyanoethyl)anilino]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[N-(2-cyanoethyl)anilino]-2-oxoethoxy]benzoate
PubChem CID51172550
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Namemethyl 4-[2-[N-(2-cyanoethyl)anilino]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)N(CCC#N)c2ccccc2)cc1
InChIInChI=1S/C19H18N2O4/c1-24-19(23)15-8-10-17(11-9-15)25-14-18(22)21(13-5-12-20)16-6-3-2-4-7-16/h2-4,6-11H,5,13-14H2,1H3
InChIKeyMKBXXXJKGSLGRL-UHFFFAOYSA-N
XLogP2.80
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-cyanoethyl)-2-[4-(4-fluorobenzoyl)phenoxy]-N-phenylacetamide
CID 46805536
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2612560
N'-(2-cyanoethyl)-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-N'-phenylbutanediamide
CID 56514981
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2399711
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-formylbenzoate
CID 2504514
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2353432
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501289
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 30801137
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753170
2-(2-bromophenoxy)-N-(2-cyanoethyl)-N-phenylacetamide
CID 38877607
N-(2-cyanoethyl)-2-(2-iodophenoxy)-N-phenylacetamide
CID 38878091
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7194186

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[N-(2-cyanoethyl)anilino]-2-oxoethoxy]benzoate?
The IUPAC name of methyl 4-[2-[N-(2-cyanoethyl)anilino]-2-oxoethoxy]benzoate (CID 51172550) is methyl 4-[2-[N-(2-cyanoethyl)anilino]-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-[N-(2-cyanoethyl)anilino]-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 4-[2-[N-(2-cyanoethyl)anilino]-2-oxoethoxy]benzoate is COC(=O)c1ccc(OCC(=O)N(CCC#N)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[2-[N-(2-cyanoethyl)anilino]-2-oxoethoxy]benzoate?
The InChIKey is MKBXXXJKGSLGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-24-19(23)15-8-10-17(11-9-15)25-14-18(22)21(13-5-12-20)16-6-3-2-4-7-16/h2-4,6-11H,5,13-14H2,1H3.
What are the key properties of methyl 4-[2-[N-(2-cyanoethyl)anilino]-2-oxoethoxy]benzoate?
methyl 4-[2-[N-(2-cyanoethyl)anilino]-2-oxoethoxy]benzoate has a molecular weight of 338.36 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[N-(2-cyanoethyl)anilino]-2-oxoethoxy]benzoate is sourced from PubChem (CID 51172550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).