(3E,5Z,8Z)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-7-methyl-8-piperidin-4-yl-2,7-dihydro-1H-1,3-diazonine

C20H29N3 — CID 143396204

IUPAC(3E,5Z,8Z)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-7-methyl-8-piperidin-4-yl-2,7-dihydro-1H-1,3-diazonine
SMILESC=CC(=C\C=C/C)/C1=N/CN/C=C(/C2CCNCC2)C(C)/C=C\1
InChIInChI=1S/C20H29N3/c1-4-6-7-17(5-2)20-9-8-16(3)19(14-22-15-23-20)18-10-12-21-13-11-18/h4-9,14,16,18,21-22H,2,10-13,15H2,1,3H3/b6-4-,9-8-,17-7+,19-14+,23-20+
InChIKeyGAEATZPBOAVGAZ-LYQLACEZSA-N
MW311.47 g/mol
LogP3.75
Rot. Bonds4

About (3E,5Z,8Z)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-7-methyl-8-piperidin-4-yl-2,7-dihydro-1H-1,3-diazonine

(3E,5Z,8Z)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-7-methyl-8-piperidin-4-yl-2,7-dihydro-1H-1,3-diazonine (PubChem CID 143396204) has the molecular formula C20H29N3 and a molecular weight of 311.47 g/mol. Its IUPAC name is (3E,5Z,8Z)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-7-methyl-8-piperidin-4-yl-2,7-dihydro-1H-1,3-diazonine.

Molecular Properties

Compound Name(3E,5Z,8Z)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-7-methyl-8-piperidin-4-yl-2,7-dihydro-1H-1,3-diazonine
PubChem CID143396204
Molecular FormulaC20H29N3
Molecular Weight311.47 g/mol
Exact Mass311.24
IUPAC Name(3E,5Z,8Z)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-7-methyl-8-piperidin-4-yl-2,7-dihydro-1H-1,3-diazonine
SMILESC=CC(=C\C=C/C)/C1=N/CN/C=C(/C2CCNCC2)C(C)/C=C\1
InChIInChI=1S/C20H29N3/c1-4-6-7-17(5-2)20-9-8-16(3)19(14-22-15-23-20)18-10-12-21-13-11-18/h4-9,14,16,18,21-22H,2,10-13,15H2,1,3H3/b6-4-,9-8-,17-7+,19-14+,23-20+
InChIKeyGAEATZPBOAVGAZ-LYQLACEZSA-N
XLogP3.75
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3E,5Z,8Z)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-7-methyl-8-piperidin-4-yl-2,7-dihydro-1H-1,3-diazonine with MolForge

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Related Compounds

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CID 138711447
2-Methyl-2-piperidin-4-ylbenzimidazole
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(5Z)-7-piperidin-3-ylocta-5,7-dien-4-imine
CID 123845307
2,7-dimethylidene-4-pentan-2-yl-1H-1,3-diazonine
CID 134442647
ethane;ethene;1-[(Z)-[(Z,3Z)-3-ethylidene-4-(1-ethylpiperidin-4-yl)hex-4-en-2-ylidene]amino]-N-methylmethanamine;methylcyclohexane
CID 142354925
ethane;ethene;N-[[(Z)-[(Z,3Z)-4-[1-[(4Z)-3-ethylhexa-1,4-dien-2-yl]piperidin-4-yl]-3-ethylidenehex-4-en-2-ylidene]amino]methyl]butan-1-amine;methylcyclohexane
CID 142354964
5-methyl-2-piperidin-4-yl-3H-azepine
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4-[(Z)-but-2-enyl]piperidine;(Z)-5-ethenylimino-N-propyloct-6-en-1-amine;N-methylethenamine
CID 143003986
(3Z,5Z,8E)-4-methyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-2,7-dihydro-1H-1,3-diazonine
CID 143396223
ethane;(Z)-N-[(E)-2-piperidin-4-ylprop-1-enyl]pent-3-en-2-imine
CID 143841173
N-[(Z)-2-methylidenepent-3-enyl]-1-piperidin-4-ylbut-3-en-1-imine
CID 144181867
2-(4a,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-yl)ethanamine;(2Z,4Z)-3-methylhexa-2,4-diene
CID 144190313

Frequently Asked Questions

What is the IUPAC name of (3E,5Z,8Z)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-7-methyl-8-piperidin-4-yl-2,7-dihydro-1H-1,3-diazonine?
The IUPAC name of (3E,5Z,8Z)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-7-methyl-8-piperidin-4-yl-2,7-dihydro-1H-1,3-diazonine (CID 143396204) is (3E,5Z,8Z)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-7-methyl-8-piperidin-4-yl-2,7-dihydro-1H-1,3-diazonine.
What is the SMILES notation for (3E,5Z,8Z)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-7-methyl-8-piperidin-4-yl-2,7-dihydro-1H-1,3-diazonine?
The canonical SMILES for (3E,5Z,8Z)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-7-methyl-8-piperidin-4-yl-2,7-dihydro-1H-1,3-diazonine is C=CC(=C\C=C/C)/C1=N/CN/C=C(/C2CCNCC2)C(C)/C=C\1.
What is the InChIKey of (3E,5Z,8Z)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-7-methyl-8-piperidin-4-yl-2,7-dihydro-1H-1,3-diazonine?
The InChIKey is GAEATZPBOAVGAZ-LYQLACEZSA-N. The full InChI is InChI=1S/C20H29N3/c1-4-6-7-17(5-2)20-9-8-16(3)19(14-22-15-23-20)18-10-12-21-13-11-18/h4-9,14,16,18,21-22H,2,10-13,15H2,1,3H3/b6-4-,9-8-,17-7+,19-14+,23-20+.
What are the key properties of (3E,5Z,8Z)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-7-methyl-8-piperidin-4-yl-2,7-dihydro-1H-1,3-diazonine?
(3E,5Z,8Z)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-7-methyl-8-piperidin-4-yl-2,7-dihydro-1H-1,3-diazonine has a molecular weight of 311.47 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z,8Z)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-7-methyl-8-piperidin-4-yl-2,7-dihydro-1H-1,3-diazonine is sourced from PubChem (CID 143396204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).