(2R,4R)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)piperidine

C16H24N4 — CID 176706085

IUPAC(2R,4R)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
SMILESC=C/C=C(\C=C)CN1CC[C@@H](c2nncn2C)C[C@H]1C
InChIInChI=1S/C16H24N4/c1-5-7-14(6-2)11-20-9-8-15(10-13(20)3)16-18-17-12-19(16)4/h5-7,12-13,15H,1-2,8-11H2,3-4H3/b14-7+/t13-,15-/m1/s1
InChIKeyUQOAKUXKAHAEBS-ZWJJSVNDSA-N
MW272.40 g/mol
LogP2.68
Rot. Bonds5

About (2R,4R)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)piperidine

(2R,4R)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)piperidine (PubChem CID 176706085) has the molecular formula C16H24N4 and a molecular weight of 272.40 g/mol. Its IUPAC name is (2R,4R)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)piperidine.

Molecular Properties

Compound Name(2R,4R)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
PubChem CID176706085
Molecular FormulaC16H24N4
Molecular Weight272.40 g/mol
Exact Mass272.20
IUPAC Name(2R,4R)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
SMILESC=C/C=C(\C=C)CN1CC[C@@H](c2nncn2C)C[C@H]1C
InChIInChI=1S/C16H24N4/c1-5-7-14(6-2)11-20-9-8-15(10-13(20)3)16-18-17-12-19(16)4/h5-7,12-13,15H,1-2,8-11H2,3-4H3/b14-7+/t13-,15-/m1/s1
InChIKeyUQOAKUXKAHAEBS-ZWJJSVNDSA-N
XLogP2.68
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Chloro-5,6-dimethylcyclohexa-2,4-dien-1-yl)-5-hexan-3-yl-3-methyl-1,2,4-triazole
CID 123762136
(4R)-2-cyclopropyl-1-[(2E)-2-ethenylpenta-2,4-dienyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 176706087
2-cyclopropyl-1-[(2E)-2-ethenylpenta-2,4-dienyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 176706095
1-{[(4S)-4-isopropenylcyclohex-1-en-1-yl]methyl}-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
CID 70779302
(3-cyclohexen-1-ylmethyl)[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]methylamine
CID 70781971
1-[(2,6-Dimethylcyclohex-2-en-1-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 91662171
1-[(1R)-cyclohex-3-en-1-yl]-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine
CID 96407276
1-[(1S)-cyclohex-3-en-1-yl]-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine
CID 96407277
1-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 99858004
1-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 99858005
1-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 99858006
1-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 99858007

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)piperidine?
The IUPAC name of (2R,4R)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)piperidine (CID 176706085) is (2R,4R)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)piperidine.
What is the SMILES notation for (2R,4R)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)piperidine?
The canonical SMILES for (2R,4R)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)piperidine is C=C/C=C(\C=C)CN1CC[C@@H](c2nncn2C)C[C@H]1C.
What is the InChIKey of (2R,4R)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)piperidine?
The InChIKey is UQOAKUXKAHAEBS-ZWJJSVNDSA-N. The full InChI is InChI=1S/C16H24N4/c1-5-7-14(6-2)11-20-9-8-15(10-13(20)3)16-18-17-12-19(16)4/h5-7,12-13,15H,1-2,8-11H2,3-4H3/b14-7+/t13-,15-/m1/s1.
What are the key properties of (2R,4R)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)piperidine?
(2R,4R)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)piperidine has a molecular weight of 272.40 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)piperidine is sourced from PubChem (CID 176706085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).