ethyl 4-[[(Z)-2-cyano-3-(2-methylpropylamino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate

C16H26N4O3 — CID 108833075

IUPACethyl 4-[[(Z)-2-cyano-3-(2-methylpropylamino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C=C(/C#N)C(=O)NCC(C)C)CC1
InChIInChI=1S/C16H26N4O3/c1-4-23-16(22)20-7-5-14(6-8-20)18-11-13(9-17)15(21)19-10-12(2)3/h11-12,14,18H,4-8,10H2,1-3H3,(H,19,21)/b13-11-
InChIKeyWLGQYFZKHGNQOD-QBFSEMIESA-N
MW322.41 g/mol
LogP1.38
Rot. Bonds6

About ethyl 4-[[(Z)-2-cyano-3-(2-methylpropylamino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate

ethyl 4-[[(Z)-2-cyano-3-(2-methylpropylamino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate (PubChem CID 108833075) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is ethyl 4-[[(Z)-2-cyano-3-(2-methylpropylamino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(Z)-2-cyano-3-(2-methylpropylamino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate
PubChem CID108833075
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Nameethyl 4-[[(Z)-2-cyano-3-(2-methylpropylamino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C=C(/C#N)C(=O)NCC(C)C)CC1
InChIInChI=1S/C16H26N4O3/c1-4-23-16(22)20-7-5-14(6-8-20)18-11-13(9-17)15(21)19-10-12(2)3/h11-12,14,18H,4-8,10H2,1-3H3,(H,19,21)/b13-11-
InChIKeyWLGQYFZKHGNQOD-QBFSEMIESA-N
XLogP1.38
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.38
H-Bond Donors ≤ 52
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'}

Analyze ethyl 4-[[(Z)-2-cyano-3-(2-methylpropylamino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[(Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate
CID 108839770
ethyl 4-[[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate
CID 108821167
ethyl 4-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate
CID 108843076
ethyl 4-[[(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate
CID 108832704
ethyl 4-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]amino]piperidine-1-carboxylate
CID 108848294
ethyl 4-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329741
ethyl 1-[(Z)-2-cyano-3-(cyclopentylamino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831005
ethyl 3-[[(Z)-2-cyano-3-(2-methylpropylamino)-3-oxoprop-1-enyl]amino]propanoate
CID 108833126
ethyl 4-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329742
ethyl 4-(1-cyanopropan-2-ylamino)piperidine-1-carboxylate
CID 60913967
ethyl 4-(2-hydroxypropylamino)piperidine-1-carboxylate
CID 43776223
ethyl 2-cyano-3-(cyclohexylamino)prop-2-enoate
CID 75266542

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(Z)-2-cyano-3-(2-methylpropylamino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[(Z)-2-cyano-3-(2-methylpropylamino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate (CID 108833075) is ethyl 4-[[(Z)-2-cyano-3-(2-methylpropylamino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(Z)-2-cyano-3-(2-methylpropylamino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[(Z)-2-cyano-3-(2-methylpropylamino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C=C(/C#N)C(=O)NCC(C)C)CC1.
What is the InChIKey of ethyl 4-[[(Z)-2-cyano-3-(2-methylpropylamino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate?
The InChIKey is WLGQYFZKHGNQOD-QBFSEMIESA-N. The full InChI is InChI=1S/C16H26N4O3/c1-4-23-16(22)20-7-5-14(6-8-20)18-11-13(9-17)15(21)19-10-12(2)3/h11-12,14,18H,4-8,10H2,1-3H3,(H,19,21)/b13-11-.
What are the key properties of ethyl 4-[[(Z)-2-cyano-3-(2-methylpropylamino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate?
ethyl 4-[[(Z)-2-cyano-3-(2-methylpropylamino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(Z)-2-cyano-3-(2-methylpropylamino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 108833075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).