ethyl (E)-2-cyano-3-[4-(4-methylpiperidin-1-yl)anilino]prop-2-enoate

C18H23N3O2 — CID 8821730

IUPACethyl (E)-2-cyano-3-[4-(4-methylpiperidin-1-yl)anilino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccc(N2CCC(C)CC2)cc1
InChIInChI=1S/C18H23N3O2/c1-3-23-18(22)15(12-19)13-20-16-4-6-17(7-5-16)21-10-8-14(2)9-11-21/h4-7,13-14,20H,3,8-11H2,1-2H3/b15-13+
InChIKeyZIAFRXZCSZVAQL-FYWRMAATSA-N
MW313.40 g/mol
LogP3.31
Rot. Bonds5

About ethyl (E)-2-cyano-3-[4-(4-methylpiperidin-1-yl)anilino]prop-2-enoate

ethyl (E)-2-cyano-3-[4-(4-methylpiperidin-1-yl)anilino]prop-2-enoate (PubChem CID 8821730) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[4-(4-methylpiperidin-1-yl)anilino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[4-(4-methylpiperidin-1-yl)anilino]prop-2-enoate
PubChem CID8821730
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Nameethyl (E)-2-cyano-3-[4-(4-methylpiperidin-1-yl)anilino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccc(N2CCC(C)CC2)cc1
InChIInChI=1S/C18H23N3O2/c1-3-23-18(22)15(12-19)13-20-16-4-6-17(7-5-16)21-10-8-14(2)9-11-21/h4-7,13-14,20H,3,8-11H2,1-2H3/b15-13+
InChIKeyZIAFRXZCSZVAQL-FYWRMAATSA-N
XLogP3.31
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-cyano-3-(4-morpholin-4-ylanilino)prop-2-enoate
CID 8811247
ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
CID 13010812
ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate
CID 23722954
ethyl (Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoate
CID 41386505
ethyl (E)-2-cyano-3-(4-phenoxyanilino)prop-2-enoate
CID 17154952
diethyl 2-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]propanedioate
CID 86628012
ethyl 4-[[(Z)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enoyl]amino]benzoate
CID 108824091
ethyl (Z)-2-cyano-3-[4-(propan-2-ylcarbamoyl)anilino]prop-2-enoate
CID 26157739
ethyl (E)-2-cyano-3-(4-morpholin-4-ylphenyl)prop-2-enoate
CID 764048
ethyl (E)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enoate
CID 10733296
ethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate
CID 70458010
N-[4-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]acetamide
CID 108831698

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[4-(4-methylpiperidin-1-yl)anilino]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[4-(4-methylpiperidin-1-yl)anilino]prop-2-enoate (CID 8821730) is ethyl (E)-2-cyano-3-[4-(4-methylpiperidin-1-yl)anilino]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[4-(4-methylpiperidin-1-yl)anilino]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[4-(4-methylpiperidin-1-yl)anilino]prop-2-enoate is CCOC(=O)/C(C#N)=C/Nc1ccc(N2CCC(C)CC2)cc1.
What is the InChIKey of ethyl (E)-2-cyano-3-[4-(4-methylpiperidin-1-yl)anilino]prop-2-enoate?
The InChIKey is ZIAFRXZCSZVAQL-FYWRMAATSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-3-23-18(22)15(12-19)13-20-16-4-6-17(7-5-16)21-10-8-14(2)9-11-21/h4-7,13-14,20H,3,8-11H2,1-2H3/b15-13+.
What are the key properties of ethyl (E)-2-cyano-3-[4-(4-methylpiperidin-1-yl)anilino]prop-2-enoate?
ethyl (E)-2-cyano-3-[4-(4-methylpiperidin-1-yl)anilino]prop-2-enoate has a molecular weight of 313.40 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[4-(4-methylpiperidin-1-yl)anilino]prop-2-enoate is sourced from PubChem (CID 8821730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).