ethyl 1-[(2Z)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienyl]piperidine-4-carboxylate

C16H26N2O2 — CID 89450106

IUPACethyl 1-[(2Z)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienyl]piperidine-4-carboxylate
SMILESC=C/C=C(CN1CCC(C(=O)OCC)CC1)\C(N)=C/C
InChIInChI=1S/C16H26N2O2/c1-4-7-14(15(17)5-2)12-18-10-8-13(9-11-18)16(19)20-6-3/h4-5,7,13H,1,6,8-12,17H2,2-3H3/b14-7-,15-5+
InChIKeyAGXQGACTDVDBGL-SATCIOLHSA-N
MW278.40 g/mol
LogP2.24
Rot. Bonds6

About ethyl 1-[(2Z)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienyl]piperidine-4-carboxylate

ethyl 1-[(2Z)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienyl]piperidine-4-carboxylate (PubChem CID 89450106) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is ethyl 1-[(2Z)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2Z)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienyl]piperidine-4-carboxylate
PubChem CID89450106
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Nameethyl 1-[(2Z)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienyl]piperidine-4-carboxylate
SMILESC=C/C=C(CN1CCC(C(=O)OCC)CC1)\C(N)=C/C
InChIInChI=1S/C16H26N2O2/c1-4-7-14(15(17)5-2)12-18-10-8-13(9-11-18)16(19)20-6-3/h4-5,7,13H,1,6,8-12,17H2,2-3H3/b14-7-,15-5+
InChIKeyAGXQGACTDVDBGL-SATCIOLHSA-N
XLogP2.24
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 1-[(2Z)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienyl]piperidine-4-carboxylate with MolForge

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Related Compounds

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CID 62027456
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CID 79322433
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CID 46172885

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2Z)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2Z)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienyl]piperidine-4-carboxylate (CID 89450106) is ethyl 1-[(2Z)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2Z)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2Z)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienyl]piperidine-4-carboxylate is C=C/C=C(CN1CCC(C(=O)OCC)CC1)\C(N)=C/C.
What is the InChIKey of ethyl 1-[(2Z)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienyl]piperidine-4-carboxylate?
The InChIKey is AGXQGACTDVDBGL-SATCIOLHSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-4-7-14(15(17)5-2)12-18-10-8-13(9-11-18)16(19)20-6-3/h4-5,7,13H,1,6,8-12,17H2,2-3H3/b14-7-,15-5+.
What are the key properties of ethyl 1-[(2Z)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienyl]piperidine-4-carboxylate?
ethyl 1-[(2Z)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienyl]piperidine-4-carboxylate has a molecular weight of 278.40 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2Z)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienyl]piperidine-4-carboxylate is sourced from PubChem (CID 89450106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).