1-[1-[(2E,4E,6Z)-5-methoxy-3,4-dimethylocta-2,4,6-trienyl]-5-methylpyrrolidin-2-yl]-N-methylpropan-2-amine

C20H36N2O — CID 143623310

IUPAC1-[1-[(2E,4E,6Z)-5-methoxy-3,4-dimethylocta-2,4,6-trienyl]-5-methylpyrrolidin-2-yl]-N-methylpropan-2-amine
SMILESC/C=C\C(OC)=C(C)/C(C)=C/CN1C(C)CCC1CC(C)NC
InChIInChI=1S/C20H36N2O/c1-8-9-20(23-7)18(5)15(2)12-13-22-17(4)10-11-19(22)14-16(3)21-6/h8-9,12,16-17,19,21H,10-11,13-14H2,1-7H3/b9-8-,15-12+,20-18+
InChIKeyKEECIGQGTBJWSN-SMFUQEDSSA-N
MW320.52 g/mol
LogP4.28
Rot. Bonds8

About 1-[1-[(2E,4E,6Z)-5-methoxy-3,4-dimethylocta-2,4,6-trienyl]-5-methylpyrrolidin-2-yl]-N-methylpropan-2-amine

1-[1-[(2E,4E,6Z)-5-methoxy-3,4-dimethylocta-2,4,6-trienyl]-5-methylpyrrolidin-2-yl]-N-methylpropan-2-amine (PubChem CID 143623310) has the molecular formula C20H36N2O and a molecular weight of 320.52 g/mol. Its IUPAC name is 1-[1-[(2E,4E,6Z)-5-methoxy-3,4-dimethylocta-2,4,6-trienyl]-5-methylpyrrolidin-2-yl]-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-[1-[(2E,4E,6Z)-5-methoxy-3,4-dimethylocta-2,4,6-trienyl]-5-methylpyrrolidin-2-yl]-N-methylpropan-2-amine
PubChem CID143623310
Molecular FormulaC20H36N2O
Molecular Weight320.52 g/mol
Exact Mass320.28
IUPAC Name1-[1-[(2E,4E,6Z)-5-methoxy-3,4-dimethylocta-2,4,6-trienyl]-5-methylpyrrolidin-2-yl]-N-methylpropan-2-amine
SMILESC/C=C\C(OC)=C(C)/C(C)=C/CN1C(C)CCC1CC(C)NC
InChIInChI=1S/C20H36N2O/c1-8-9-20(23-7)18(5)15(2)12-13-22-17(4)10-11-19(22)14-16(3)21-6/h8-9,12,16-17,19,21H,10-11,13-14H2,1-7H3/b9-8-,15-12+,20-18+
InChIKeyKEECIGQGTBJWSN-SMFUQEDSSA-N
XLogP4.28
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.52
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-[3-[(3E,5E)-hepta-1,3,5-trien-3-yl]oxypropyl]-5-[(Z)-3-methoxyprop-1-enyl]-1-pyrrolidin-1-yloct-5-en-7-yn-3-amine
CID 129295837
(2E,15E,17E)-3,15-dimethyl-4,18-dimethylidene-17-prop-2-enylidene-1-oxa-5,14-diazacyclooctadeca-2,15-diene
CID 134526366
2-[1-[(3E,5E)-6-methoxy-3,4,5-trimethylocta-3,5,7-trien-2-yl]pyrrolidin-3-yl]ethanamine
CID 143623302
N'-[(3E,5E)-3,5-dimethoxyhepta-3,5-dienyl]-N'-[3-ethyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-2-methylpropane-1,3-diamine;ethane;methanol
CID 145027123
N'-[(3E,5E)-3,5-dimethoxyhepta-3,5-dienyl]-N'-[3-ethyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-2-methylpropane-1,3-diamine
CID 145027124

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2E,4E,6Z)-5-methoxy-3,4-dimethylocta-2,4,6-trienyl]-5-methylpyrrolidin-2-yl]-N-methylpropan-2-amine?
The IUPAC name of 1-[1-[(2E,4E,6Z)-5-methoxy-3,4-dimethylocta-2,4,6-trienyl]-5-methylpyrrolidin-2-yl]-N-methylpropan-2-amine (CID 143623310) is 1-[1-[(2E,4E,6Z)-5-methoxy-3,4-dimethylocta-2,4,6-trienyl]-5-methylpyrrolidin-2-yl]-N-methylpropan-2-amine.
What is the SMILES notation for 1-[1-[(2E,4E,6Z)-5-methoxy-3,4-dimethylocta-2,4,6-trienyl]-5-methylpyrrolidin-2-yl]-N-methylpropan-2-amine?
The canonical SMILES for 1-[1-[(2E,4E,6Z)-5-methoxy-3,4-dimethylocta-2,4,6-trienyl]-5-methylpyrrolidin-2-yl]-N-methylpropan-2-amine is C/C=C\C(OC)=C(C)/C(C)=C/CN1C(C)CCC1CC(C)NC.
What is the InChIKey of 1-[1-[(2E,4E,6Z)-5-methoxy-3,4-dimethylocta-2,4,6-trienyl]-5-methylpyrrolidin-2-yl]-N-methylpropan-2-amine?
The InChIKey is KEECIGQGTBJWSN-SMFUQEDSSA-N. The full InChI is InChI=1S/C20H36N2O/c1-8-9-20(23-7)18(5)15(2)12-13-22-17(4)10-11-19(22)14-16(3)21-6/h8-9,12,16-17,19,21H,10-11,13-14H2,1-7H3/b9-8-,15-12+,20-18+.
What are the key properties of 1-[1-[(2E,4E,6Z)-5-methoxy-3,4-dimethylocta-2,4,6-trienyl]-5-methylpyrrolidin-2-yl]-N-methylpropan-2-amine?
1-[1-[(2E,4E,6Z)-5-methoxy-3,4-dimethylocta-2,4,6-trienyl]-5-methylpyrrolidin-2-yl]-N-methylpropan-2-amine has a molecular weight of 320.52 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2E,4E,6Z)-5-methoxy-3,4-dimethylocta-2,4,6-trienyl]-5-methylpyrrolidin-2-yl]-N-methylpropan-2-amine is sourced from PubChem (CID 143623310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).