4-[5-(aziridin-1-yl)penta-2,4-dienyl]-1-ethylpiperidine-4-carbonitrile

C15H23N3 — CID 123804150

IUPAC4-[5-(aziridin-1-yl)penta-2,4-dienyl]-1-ethylpiperidine-4-carbonitrile
SMILESCCN1CCC(C#N)(CC=CC=CN2CC2)CC1
InChIInChI=1S/C15H23N3/c1-2-17-10-7-15(14-16,8-11-17)6-4-3-5-9-18-12-13-18/h3-5,9H,2,6-8,10-13H2,1H3
InChIKeyUMIPMTSKONSYPF-UHFFFAOYSA-N
MW245.37 g/mol
LogP2.39
Rot. Bonds5

About 4-[5-(aziridin-1-yl)penta-2,4-dienyl]-1-ethylpiperidine-4-carbonitrile

4-[5-(aziridin-1-yl)penta-2,4-dienyl]-1-ethylpiperidine-4-carbonitrile (PubChem CID 123804150) has the molecular formula C15H23N3 and a molecular weight of 245.37 g/mol. Its IUPAC name is 4-[5-(aziridin-1-yl)penta-2,4-dienyl]-1-ethylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name4-[5-(aziridin-1-yl)penta-2,4-dienyl]-1-ethylpiperidine-4-carbonitrile
PubChem CID123804150
Molecular FormulaC15H23N3
Molecular Weight245.37 g/mol
Exact Mass245.19
IUPAC Name4-[5-(aziridin-1-yl)penta-2,4-dienyl]-1-ethylpiperidine-4-carbonitrile
SMILESCCN1CCC(C#N)(CC=CC=CN2CC2)CC1
InChIInChI=1S/C15H23N3/c1-2-17-10-7-15(14-16,8-11-17)6-4-3-5-9-18-12-13-18/h3-5,9H,2,6-8,10-13H2,1H3
InChIKeyUMIPMTSKONSYPF-UHFFFAOYSA-N
XLogP2.39
TPSA30.04 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-4-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]piperidine-4-carbonitrile
CID 124143144
4-[(2Z,6Z)-4-fluoroocta-2,4,6-trien-3-yl]-1-methylpiperidine-4-carbonitrile
CID 143617052
1-Methyl-4-piperidin-1-ylcyclohexa-2,4-diene-1-carbonitrile
CID 118944743
1-ethyl-4-(1-methyl-2H-pyridin-2-yl)piperidine-4-carbonitrile
CID 123180651
1-Methyl-4-[1-(methylideneamino)penta-1,3-dien-2-yl]piperidine-4-carbonitrile
CID 123296551
4-[5-(Dimethylamino)penta-2,4-dienyl]-1-ethylpiperidine-4-carbonitrile
CID 123618379
1-Methyl-2-(piperidin-1-ylmethyl)cyclohexa-2,4-diene-1-carbonitrile
CID 123661461
4-(1,4-dimethyl-2H-pyridin-2-yl)-1-ethylpiperidine-4-carbonitrile
CID 123853949
4-Hexa-1,3,5-trien-3-yl-1-propylpiperidine-4-carbonitrile
CID 142079194
ethane;4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methylpiperidine-4-carbonitrile
CID 143443978
1-methyl-4-[(2Z,4Z)-3-methyl-5-(methylamino)penta-2,4-dienyl]piperidine-4-carbonitrile
CID 144192094
4-[(2Z,4Z)-5-aminopenta-2,4-dienyl]-1-ethylpiperidine-4-carbonitrile
CID 144192097

Frequently Asked Questions

What is the IUPAC name of 4-[5-(aziridin-1-yl)penta-2,4-dienyl]-1-ethylpiperidine-4-carbonitrile?
The IUPAC name of 4-[5-(aziridin-1-yl)penta-2,4-dienyl]-1-ethylpiperidine-4-carbonitrile (CID 123804150) is 4-[5-(aziridin-1-yl)penta-2,4-dienyl]-1-ethylpiperidine-4-carbonitrile.
What is the SMILES notation for 4-[5-(aziridin-1-yl)penta-2,4-dienyl]-1-ethylpiperidine-4-carbonitrile?
The canonical SMILES for 4-[5-(aziridin-1-yl)penta-2,4-dienyl]-1-ethylpiperidine-4-carbonitrile is CCN1CCC(C#N)(CC=CC=CN2CC2)CC1.
What is the InChIKey of 4-[5-(aziridin-1-yl)penta-2,4-dienyl]-1-ethylpiperidine-4-carbonitrile?
The InChIKey is UMIPMTSKONSYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3/c1-2-17-10-7-15(14-16,8-11-17)6-4-3-5-9-18-12-13-18/h3-5,9H,2,6-8,10-13H2,1H3.
What are the key properties of 4-[5-(aziridin-1-yl)penta-2,4-dienyl]-1-ethylpiperidine-4-carbonitrile?
4-[5-(aziridin-1-yl)penta-2,4-dienyl]-1-ethylpiperidine-4-carbonitrile has a molecular weight of 245.37 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(aziridin-1-yl)penta-2,4-dienyl]-1-ethylpiperidine-4-carbonitrile is sourced from PubChem (CID 123804150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).