ethyl (Z)-2-cyano-3-(3-propan-2-yloxyanilino)prop-2-enoate

C15H18N2O3 — CID 41386494

IUPACethyl (Z)-2-cyano-3-(3-propan-2-yloxyanilino)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\Nc1cccc(OC(C)C)c1
InChIInChI=1S/C15H18N2O3/c1-4-19-15(18)12(9-16)10-17-13-6-5-7-14(8-13)20-11(2)3/h5-8,10-11,17H,4H2,1-3H3/b12-10-
InChIKeyCHQAWUMMWRXKLY-BENRWUELSA-N
MW274.32 g/mol
LogP2.86
Rot. Bonds6

About ethyl (Z)-2-cyano-3-(3-propan-2-yloxyanilino)prop-2-enoate

ethyl (Z)-2-cyano-3-(3-propan-2-yloxyanilino)prop-2-enoate (PubChem CID 41386494) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-3-(3-propan-2-yloxyanilino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-cyano-3-(3-propan-2-yloxyanilino)prop-2-enoate
PubChem CID41386494
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Nameethyl (Z)-2-cyano-3-(3-propan-2-yloxyanilino)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\Nc1cccc(OC(C)C)c1
InChIInChI=1S/C15H18N2O3/c1-4-19-15(18)12(9-16)10-17-13-6-5-7-14(8-13)20-11(2)3/h5-8,10-11,17H,4H2,1-3H3/b12-10-
InChIKeyCHQAWUMMWRXKLY-BENRWUELSA-N
XLogP2.86
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 47301621
ethyl (E)-2-cyano-3-[3-(2-methoxyethoxy)anilino]prop-2-enoate
CID 17169949
ethyl (E)-2-cyano-3-[3-(propan-2-ylcarbamoyl)anilino]prop-2-enoate
CID 17197549
ethyl (E)-2-cyano-3-(4-fluoro-3-propan-2-yloxyanilino)prop-2-enoate
CID 177021284
methyl (Z)-2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 19629055
ethyl (E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoate
CID 2150064
ethyl (E)-2-cyano-3-[3-(dimethylcarbamoyl)anilino]prop-2-enoate
CID 17231934
ethyl (E)-2-cyano-3-(4-phenoxyanilino)prop-2-enoate
CID 17154952
ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate
CID 23722954
ethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate
CID 70458010
ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
CID 13010812
ethyl (E)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enoate
CID 10733296

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-cyano-3-(3-propan-2-yloxyanilino)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-cyano-3-(3-propan-2-yloxyanilino)prop-2-enoate (CID 41386494) is ethyl (Z)-2-cyano-3-(3-propan-2-yloxyanilino)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-cyano-3-(3-propan-2-yloxyanilino)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-cyano-3-(3-propan-2-yloxyanilino)prop-2-enoate is CCOC(=O)/C(C#N)=C\Nc1cccc(OC(C)C)c1.
What is the InChIKey of ethyl (Z)-2-cyano-3-(3-propan-2-yloxyanilino)prop-2-enoate?
The InChIKey is CHQAWUMMWRXKLY-BENRWUELSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-4-19-15(18)12(9-16)10-17-13-6-5-7-14(8-13)20-11(2)3/h5-8,10-11,17H,4H2,1-3H3/b12-10-.
What are the key properties of ethyl (Z)-2-cyano-3-(3-propan-2-yloxyanilino)prop-2-enoate?
ethyl (Z)-2-cyano-3-(3-propan-2-yloxyanilino)prop-2-enoate has a molecular weight of 274.32 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-cyano-3-(3-propan-2-yloxyanilino)prop-2-enoate is sourced from PubChem (CID 41386494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).