ethyl 2-(N-benzyl-3-cyanoanilino)propanoate

C19H20N2O2 — CID 142029964

IUPACethyl 2-(N-benzyl-3-cyanoanilino)propanoate
SMILESCCOC(=O)C(C)N(Cc1ccccc1)c1cccc(C#N)c1
InChIInChI=1S/C19H20N2O2/c1-3-23-19(22)15(2)21(14-16-8-5-4-6-9-16)18-11-7-10-17(12-18)13-20/h4-12,15H,3,14H2,1-2H3
InChIKeyOVCSJZXZHLEGNY-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.52
Rot. Bonds6

About ethyl 2-(N-benzyl-3-cyanoanilino)propanoate

ethyl 2-(N-benzyl-3-cyanoanilino)propanoate (PubChem CID 142029964) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is ethyl 2-(N-benzyl-3-cyanoanilino)propanoate.

Molecular Properties

Compound Nameethyl 2-(N-benzyl-3-cyanoanilino)propanoate
PubChem CID142029964
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Nameethyl 2-(N-benzyl-3-cyanoanilino)propanoate
SMILESCCOC(=O)C(C)N(Cc1ccccc1)c1cccc(C#N)c1
InChIInChI=1S/C19H20N2O2/c1-3-23-19(22)15(2)21(14-16-8-5-4-6-9-16)18-11-7-10-17(12-18)13-20/h4-12,15H,3,14H2,1-2H3
InChIKeyOVCSJZXZHLEGNY-UHFFFAOYSA-N
XLogP3.52
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl (2R)-2-amino-3-(3-cyanophenyl)propanoate
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N-(3-cyanophenyl)-N-methyl-3-phenylpropanamide
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CID 113146850
3-(N-acetyl-3-cyanoanilino)-N-benzyl-N-ethylpropanamide
CID 113134868
ethyl 2-[benzyl-(3-cyanophenyl)sulfonylamino]acetate
CID 3854313
ethyl 2-(3-cyanophenoxy)-2-phenylacetate
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2-[(3-cyanophenyl)methyl-methylamino]propanamide
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N-(3-cyanophenyl)-2-(3-phenylpropylsulfonyl)-N-propan-2-ylacetamide
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CID 7964477

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-benzyl-3-cyanoanilino)propanoate?
The IUPAC name of ethyl 2-(N-benzyl-3-cyanoanilino)propanoate (CID 142029964) is ethyl 2-(N-benzyl-3-cyanoanilino)propanoate.
What is the SMILES notation for ethyl 2-(N-benzyl-3-cyanoanilino)propanoate?
The canonical SMILES for ethyl 2-(N-benzyl-3-cyanoanilino)propanoate is CCOC(=O)C(C)N(Cc1ccccc1)c1cccc(C#N)c1.
What is the InChIKey of ethyl 2-(N-benzyl-3-cyanoanilino)propanoate?
The InChIKey is OVCSJZXZHLEGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-3-23-19(22)15(2)21(14-16-8-5-4-6-9-16)18-11-7-10-17(12-18)13-20/h4-12,15H,3,14H2,1-2H3.
What are the key properties of ethyl 2-(N-benzyl-3-cyanoanilino)propanoate?
ethyl 2-(N-benzyl-3-cyanoanilino)propanoate has a molecular weight of 308.38 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-benzyl-3-cyanoanilino)propanoate is sourced from PubChem (CID 142029964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).