methyl 3-(2-chlorophenyl)-3-[[4-[N-(2-cyanoethyl)anilino]-4-oxobutanoyl]amino]propanoate

C23H24ClN3O4 — CID 56515615

IUPACmethyl 3-(2-chlorophenyl)-3-[[4-[N-(2-cyanoethyl)anilino]-4-oxobutanoyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)CCC(=O)N(CCC#N)c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C23H24ClN3O4/c1-31-23(30)16-20(18-10-5-6-11-19(18)24)26-21(28)12-13-22(29)27(15-7-14-25)17-8-3-2-4-9-17/h2-6,8-11,20H,7,12-13,15-16H2,1H3,(H,26,28)
InChIKeyIIFDUZPQHHOAIK-UHFFFAOYSA-N
MW441.92 g/mol
LogP3.79
Rot. Bonds10

About methyl 3-(2-chlorophenyl)-3-[[4-[N-(2-cyanoethyl)anilino]-4-oxobutanoyl]amino]propanoate

methyl 3-(2-chlorophenyl)-3-[[4-[N-(2-cyanoethyl)anilino]-4-oxobutanoyl]amino]propanoate (PubChem CID 56515615) has the molecular formula C23H24ClN3O4 and a molecular weight of 441.92 g/mol. Its IUPAC name is methyl 3-(2-chlorophenyl)-3-[[4-[N-(2-cyanoethyl)anilino]-4-oxobutanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(2-chlorophenyl)-3-[[4-[N-(2-cyanoethyl)anilino]-4-oxobutanoyl]amino]propanoate
PubChem CID56515615
Molecular FormulaC23H24ClN3O4
Molecular Weight441.92 g/mol
Exact Mass441.15
IUPAC Namemethyl 3-(2-chlorophenyl)-3-[[4-[N-(2-cyanoethyl)anilino]-4-oxobutanoyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)CCC(=O)N(CCC#N)c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C23H24ClN3O4/c1-31-23(30)16-20(18-10-5-6-11-19(18)24)26-21(28)12-13-22(29)27(15-7-14-25)17-8-3-2-4-9-17/h2-6,8-11,20H,7,12-13,15-16H2,1H3,(H,26,28)
InChIKeyIIFDUZPQHHOAIK-UHFFFAOYSA-N
XLogP3.79
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-(2-chlorophenyl)-3-[[4-[N-(2-cyanoethyl)anilino]-4-oxobutanoyl]amino]propanoate with MolForge

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Related Compounds

N'-(2-cyanoethyl)-N-(1-cyclopropylethyl)-N'-phenylbutanediamide
CID 56540825
methyl (3S)-3-[[2-[but-3-ynyl(methyl)amino]acetyl]amino]-3-(2-chlorophenyl)propanoate
CID 95769163
methyl 3-(2-chlorophenyl)-3-(5-methoxypentanoylamino)propanoate
CID 86871718
4-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-N-(2-cyanoethyl)-4-oxo-N-phenylbutanamide
CID 56505420
N-[(4-chlorophenyl)-thiophen-3-ylmethyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56506370
methyl 3-(2-chlorophenyl)-3-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]propanoate
CID 55430137
methyl 3-(2-chlorophenyl)-3-[3-(4-methoxyphenyl)propanoylamino]propanoate
CID 51256852
methyl (3S)-3-(2-chlorophenyl)-3-[(2-pyrazol-1-ylacetyl)amino]propanoate
CID 94017890
methyl 3-(2-chlorophenyl)-3-[3-(2,4-dimethylphenyl)propanoylamino]propanoate
CID 55474500
N'-(2-cyanoethyl)-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N'-phenylbutanediamide
CID 56506205
N'-(2-cyanoethyl)-N'-phenyl-N-(3,4,5-trimethoxyphenyl)butanediamide
CID 56516214
methyl (3S)-3-(2-chlorophenyl)-3-[[2-(tetrazol-1-yl)acetyl]amino]propanoate
CID 94016801

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chlorophenyl)-3-[[4-[N-(2-cyanoethyl)anilino]-4-oxobutanoyl]amino]propanoate?
The IUPAC name of methyl 3-(2-chlorophenyl)-3-[[4-[N-(2-cyanoethyl)anilino]-4-oxobutanoyl]amino]propanoate (CID 56515615) is methyl 3-(2-chlorophenyl)-3-[[4-[N-(2-cyanoethyl)anilino]-4-oxobutanoyl]amino]propanoate.
What is the SMILES notation for methyl 3-(2-chlorophenyl)-3-[[4-[N-(2-cyanoethyl)anilino]-4-oxobutanoyl]amino]propanoate?
The canonical SMILES for methyl 3-(2-chlorophenyl)-3-[[4-[N-(2-cyanoethyl)anilino]-4-oxobutanoyl]amino]propanoate is COC(=O)CC(NC(=O)CCC(=O)N(CCC#N)c1ccccc1)c1ccccc1Cl.
What is the InChIKey of methyl 3-(2-chlorophenyl)-3-[[4-[N-(2-cyanoethyl)anilino]-4-oxobutanoyl]amino]propanoate?
The InChIKey is IIFDUZPQHHOAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O4/c1-31-23(30)16-20(18-10-5-6-11-19(18)24)26-21(28)12-13-22(29)27(15-7-14-25)17-8-3-2-4-9-17/h2-6,8-11,20H,7,12-13,15-16H2,1H3,(H,26,28).
What are the key properties of methyl 3-(2-chlorophenyl)-3-[[4-[N-(2-cyanoethyl)anilino]-4-oxobutanoyl]amino]propanoate?
methyl 3-(2-chlorophenyl)-3-[[4-[N-(2-cyanoethyl)anilino]-4-oxobutanoyl]amino]propanoate has a molecular weight of 441.92 g/mol, XLogP of 3.79, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chlorophenyl)-3-[[4-[N-(2-cyanoethyl)anilino]-4-oxobutanoyl]amino]propanoate is sourced from PubChem (CID 56515615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).