ethyl (E)-3-[4-cyano-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]prop-2-enoate

C25H28N4O4 — CID 11059383

IUPACethyl (E)-3-[4-cyano-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(C#N)cc1OCCNC(=O)C1CCN(c2ccncc2)CC1
InChIInChI=1S/C25H28N4O4/c1-2-32-24(30)6-5-20-4-3-19(18-26)17-23(20)33-16-13-28-25(31)21-9-14-29(15-10-21)22-7-11-27-12-8-22/h3-8,11-12,17,21H,2,9-10,13-16H2,1H3,(H,28,31)/b6-5+
InChIKeyAZGWTXQCWZBQAX-AATRIKPKSA-N
MW448.52 g/mol
LogP2.94
Rot. Bonds9

About ethyl (E)-3-[4-cyano-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]prop-2-enoate

ethyl (E)-3-[4-cyano-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]prop-2-enoate (PubChem CID 11059383) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is ethyl (E)-3-[4-cyano-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-cyano-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]prop-2-enoate
PubChem CID11059383
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Nameethyl (E)-3-[4-cyano-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(C#N)cc1OCCNC(=O)C1CCN(c2ccncc2)CC1
InChIInChI=1S/C25H28N4O4/c1-2-32-24(30)6-5-20-4-3-19(18-26)17-23(20)33-16-13-28-25(31)21-9-14-29(15-10-21)22-7-11-27-12-8-22/h3-8,11-12,17,21H,2,9-10,13-16H2,1H3,(H,28,31)/b6-5+
InChIKeyAZGWTXQCWZBQAX-AATRIKPKSA-N
XLogP2.94
TPSA104.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[4-cyano-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]prop-2-enoate with MolForge

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Related Compounds

(E)-3-[1-amino-7-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]isoquinolin-6-yl]prop-2-enoic acid
CID 22631379
ethyl 3-(4-cyano-2-methoxyphenyl)prop-2-enoate
CID 169481283
1-(5-cyano-2-pyridinyl)-N-(3-ethoxypropyl)piperidine-4-carboxamide
CID 51314226
3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]propanoic acid;(E)-3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]prop-2-enoic acid;3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]propanoic acid;ethyl 3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]propanoate;ethyl (E)-3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]prop-2-enoate;ethyl 3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]propanoate;methane;2,2,4,4-tetrafluoro-3-hydroperoxybut-3-enoic acid
CID 162037756
3-cyano-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 121108732
4-(3-cyanophenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid
CID 90805072
ethyl 3-(2-amino-5-cyanophenyl)prop-2-enoate
CID 169480310
1-(5-cyano-2-pyridinyl)-N-(2-phenoxyethyl)piperidine-4-carboxamide
CID 16597727
ethyl 1-(2-cyano-4-pyridinyl)piperidine-4-carboxylate
CID 62492327
3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]propanoic acid;(E)-3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]prop-2-enoic acid;N-[2-[5-carbamimidoyl-2-[(E)-3-oxobut-1-enyl]phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide;N-[2-[5-carbamimidoyl-2-(3-oxobutyl)phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide;N-[2-[5-carbamimidoyl-2-(3-oxobutyl)phenoxy]ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]propanoic acid
CID 159266479
benzyl 3-amino-4-[5-cyano-2-(3-ethoxy-3-oxoprop-1-enyl)phenoxy]butanoate
CID 91353916
ethyl 3-(4-cyano-2-nitrophenyl)prop-2-enoate
CID 57056686

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-cyano-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-cyano-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]prop-2-enoate (CID 11059383) is ethyl (E)-3-[4-cyano-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-cyano-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-cyano-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(C#N)cc1OCCNC(=O)C1CCN(c2ccncc2)CC1.
What is the InChIKey of ethyl (E)-3-[4-cyano-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]prop-2-enoate?
The InChIKey is AZGWTXQCWZBQAX-AATRIKPKSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-2-32-24(30)6-5-20-4-3-19(18-26)17-23(20)33-16-13-28-25(31)21-9-14-29(15-10-21)22-7-11-27-12-8-22/h3-8,11-12,17,21H,2,9-10,13-16H2,1H3,(H,28,31)/b6-5+.
What are the key properties of ethyl (E)-3-[4-cyano-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]prop-2-enoate?
ethyl (E)-3-[4-cyano-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]prop-2-enoate has a molecular weight of 448.52 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-cyano-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 11059383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).