1-methyl-4-[1-(methylideneamino)penta-1,3-dien-2-yl]piperidine-4-carbonitrile

C13H19N3 — CID 123296551

IUPAC1-methyl-4-[1-(methylideneamino)penta-1,3-dien-2-yl]piperidine-4-carbonitrile
SMILESC=NC=C(C=CC)C1(C#N)CCN(C)CC1
InChIInChI=1S/C13H19N3/c1-4-5-12(10-15-2)13(11-14)6-8-16(3)9-7-13/h4-5,10H,2,6-9H2,1,3H3
InChIKeyQLUYRGXHSXDJTC-UHFFFAOYSA-N
MW217.32 g/mol
LogP2.38
Rot. Bonds3

About 1-methyl-4-[1-(methylideneamino)penta-1,3-dien-2-yl]piperidine-4-carbonitrile

1-methyl-4-[1-(methylideneamino)penta-1,3-dien-2-yl]piperidine-4-carbonitrile (PubChem CID 123296551) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 1-methyl-4-[1-(methylideneamino)penta-1,3-dien-2-yl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-4-[1-(methylideneamino)penta-1,3-dien-2-yl]piperidine-4-carbonitrile
PubChem CID123296551
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name1-methyl-4-[1-(methylideneamino)penta-1,3-dien-2-yl]piperidine-4-carbonitrile
SMILESC=NC=C(C=CC)C1(C#N)CCN(C)CC1
InChIInChI=1S/C13H19N3/c1-4-5-12(10-15-2)13(11-14)6-8-16(3)9-7-13/h4-5,10H,2,6-9H2,1,3H3
InChIKeyQLUYRGXHSXDJTC-UHFFFAOYSA-N
XLogP2.38
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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
2-[1-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile
CID 145394517
2-[1-[(3E)-4-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile
CID 145394629
2-[1-[(3E,7Z)-4-fluoro-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile
CID 145395029
1-ethyl-4-(1-methyl-2H-pyridin-2-yl)piperidine-4-carbonitrile
CID 123180651
1-Ethyl-4-(5-methyliminopent-2-enyl)piperidine-4-carbonitrile
CID 123582545
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-[5-(Aziridin-1-yl)penta-2,4-dienyl]-1-ethylpiperidine-4-carbonitrile
CID 123804150
4-(1,4-dimethyl-2H-pyridin-2-yl)-1-ethylpiperidine-4-carbonitrile
CID 123853949
ethene;4-ethenyl-1-[(4Z)-4-ethenylhepta-4,6-dienyl]piperidine-4-carbonitrile
CID 141784594

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[1-(methylideneamino)penta-1,3-dien-2-yl]piperidine-4-carbonitrile?
The IUPAC name of 1-methyl-4-[1-(methylideneamino)penta-1,3-dien-2-yl]piperidine-4-carbonitrile (CID 123296551) is 1-methyl-4-[1-(methylideneamino)penta-1,3-dien-2-yl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-methyl-4-[1-(methylideneamino)penta-1,3-dien-2-yl]piperidine-4-carbonitrile?
The canonical SMILES for 1-methyl-4-[1-(methylideneamino)penta-1,3-dien-2-yl]piperidine-4-carbonitrile is C=NC=C(C=CC)C1(C#N)CCN(C)CC1.
What is the InChIKey of 1-methyl-4-[1-(methylideneamino)penta-1,3-dien-2-yl]piperidine-4-carbonitrile?
The InChIKey is QLUYRGXHSXDJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3/c1-4-5-12(10-15-2)13(11-14)6-8-16(3)9-7-13/h4-5,10H,2,6-9H2,1,3H3.
What are the key properties of 1-methyl-4-[1-(methylideneamino)penta-1,3-dien-2-yl]piperidine-4-carbonitrile?
1-methyl-4-[1-(methylideneamino)penta-1,3-dien-2-yl]piperidine-4-carbonitrile has a molecular weight of 217.32 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[1-(methylideneamino)penta-1,3-dien-2-yl]piperidine-4-carbonitrile is sourced from PubChem (CID 123296551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).