ethyl 1-[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate

C19H31N3O4 — CID 108831009

IUPACethyl 1-[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate
SMILESCCCCOCCCN/C=C(/C#N)C(=O)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C19H31N3O4/c1-3-5-12-25-13-6-9-21-15-17(14-20)18(23)22-10-7-16(8-11-22)19(24)26-4-2/h15-16,21H,3-13H2,1-2H3/b17-15-
InChIKeyVIJLLRARBBXILN-ICFOKQHNSA-N
MW365.47 g/mol
LogP1.99
Rot. Bonds11

About ethyl 1-[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate

ethyl 1-[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate (PubChem CID 108831009) has the molecular formula C19H31N3O4 and a molecular weight of 365.47 g/mol. Its IUPAC name is ethyl 1-[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate
PubChem CID108831009
Molecular FormulaC19H31N3O4
Molecular Weight365.47 g/mol
Exact Mass365.23
IUPAC Nameethyl 1-[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate
SMILESCCCCOCCCN/C=C(/C#N)C(=O)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C19H31N3O4/c1-3-5-12-25-13-6-9-21-15-17(14-20)18(23)22-10-7-16(8-11-22)19(24)26-4-2/h15-16,21H,3-13H2,1-2H3/b17-15-
InChIKeyVIJLLRARBBXILN-ICFOKQHNSA-N
XLogP1.99
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 1-[(Z)-2-cyano-3-(3-ethoxypropylamino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831001
ethyl 1-[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831135
(Z)-3-(3-ethoxypropylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862187
ethyl 1-[(Z)-2-cyano-3-[2-(2-fluorophenyl)ethylamino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831291
ethyl 1-[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylate
CID 108831300
ethyl 1-[(Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831229
ethyl 1-[(Z)-2-cyano-3-(cyclopentylamino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831005
ethyl 1-[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831281
ethyl 1-[(Z)-2-cyano-3-[2-(3-fluorophenyl)ethylamino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831296
ethyl 1-[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831245
2-[[(Z)-2-cyano-3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108831032
ethyl 1-[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831217

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate (CID 108831009) is ethyl 1-[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate is CCCCOCCCN/C=C(/C#N)C(=O)N1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate?
The InChIKey is VIJLLRARBBXILN-ICFOKQHNSA-N. The full InChI is InChI=1S/C19H31N3O4/c1-3-5-12-25-13-6-9-21-15-17(14-20)18(23)22-10-7-16(8-11-22)19(24)26-4-2/h15-16,21H,3-13H2,1-2H3/b17-15-.
What are the key properties of ethyl 1-[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate?
ethyl 1-[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate has a molecular weight of 365.47 g/mol, XLogP of 1.99, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate is sourced from PubChem (CID 108831009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).