N-(2-cyanoethyl)-2-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]-N-phenylacetamide

C22H27N3O4 — CID 24565615

IUPACN-(2-cyanoethyl)-2-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]-N-phenylacetamide
SMILESCOc1ccc(CN(C)CC(=O)N(CCC#N)c2ccccc2)c(OC)c1OC
InChIInChI=1S/C22H27N3O4/c1-24(15-17-11-12-19(27-2)22(29-4)21(17)28-3)16-20(26)25(14-8-13-23)18-9-6-5-7-10-18/h5-7,9-12H,8,14-16H2,1-4H3
InChIKeyWJJSSTUOVMXXJV-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.09
Rot. Bonds10

About N-(2-cyanoethyl)-2-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]-N-phenylacetamide

N-(2-cyanoethyl)-2-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]-N-phenylacetamide (PubChem CID 24565615) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]-N-phenylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]-N-phenylacetamide
PubChem CID24565615
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC NameN-(2-cyanoethyl)-2-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]-N-phenylacetamide
SMILESCOc1ccc(CN(C)CC(=O)N(CCC#N)c2ccccc2)c(OC)c1OC
InChIInChI=1S/C22H27N3O4/c1-24(15-17-11-12-19(27-2)22(29-4)21(17)28-3)16-20(26)25(14-8-13-23)18-9-6-5-7-10-18/h5-7,9-12H,8,14-16H2,1-4H3
InChIKeyWJJSSTUOVMXXJV-UHFFFAOYSA-N
XLogP3.09
TPSA75.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N'-(2-cyanoethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-N'-phenylbutanediamide
CID 56540043
2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-(2-cyanoethyl)-N-phenylacetamide
CID 55739001
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[methyl-[(2-methylphenyl)methyl]amino]acetamide
CID 18126857
N-(2-cyanoethyl)-2-[methyl(naphthalen-1-yl)amino]-N-phenylacetamide
CID 60570475
N'-(2-cyanoethyl)-N'-phenyl-N-(3,4,5-trimethoxyphenyl)butanediamide
CID 56516214
2-chloro-N-(2-cyanoethyl)-N-phenylacetamide
CID 2404872
3-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]propanenitrile
CID 115230987
N'-(2-cyanoethyl)-N'-phenyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanediamide
CID 56577763
N-(2-cyanoethyl)-3-methoxy-N-phenylthiophene-2-carboxamide
CID 78964493
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501289
N-(2-cyanoethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide
CID 8721006
2-[[2-[N-(2-cyanoethyl)-2-methoxyanilino]-2-oxoethyl]-methylamino]-N-(4-fluorophenyl)acetamide
CID 9253601

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]-N-phenylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]-N-phenylacetamide (CID 24565615) is N-(2-cyanoethyl)-2-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]-N-phenylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]-N-phenylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]-N-phenylacetamide is COc1ccc(CN(C)CC(=O)N(CCC#N)c2ccccc2)c(OC)c1OC.
What is the InChIKey of N-(2-cyanoethyl)-2-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]-N-phenylacetamide?
The InChIKey is WJJSSTUOVMXXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-24(15-17-11-12-19(27-2)22(29-4)21(17)28-3)16-20(26)25(14-8-13-23)18-9-6-5-7-10-18/h5-7,9-12H,8,14-16H2,1-4H3.
What are the key properties of N-(2-cyanoethyl)-2-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]-N-phenylacetamide?
N-(2-cyanoethyl)-2-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]-N-phenylacetamide has a molecular weight of 397.48 g/mol, XLogP of 3.09, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]-N-phenylacetamide is sourced from PubChem (CID 24565615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).