ethane;(2Z,3E)-3-[(1Z)-3-ethoxy-2-methylbuta-1,3-dienyl]-N-ethyl-2-ethylidene-N-methylhepta-3,6-dien-1-amine

C21H37NO — CID 176934058

IUPACethane;(2Z,3E)-3-[(1Z)-3-ethoxy-2-methylbuta-1,3-dienyl]-N-ethyl-2-ethylidene-N-methylhepta-3,6-dien-1-amine
SMILESC=CC/C=C(\C=C(\C)C(=C)OCC)C(=C/C)/CN(C)CC.CC
InChIInChI=1S/C19H31NO.C2H6/c1-8-12-13-19(14-16(5)17(6)21-11-4)18(9-2)15-20(7)10-3;1-2/h8-9,13-14H,1,6,10-12,15H2,2-5,7H3;1-2H3/b16-14-,18-9+,19-13+;
InChIKeyTZOLMIXQVCPHNL-TUOAJYNGSA-N
MW319.53 g/mol
LogP5.91
Rot. Bonds10

About ethane;(2Z,3E)-3-[(1Z)-3-ethoxy-2-methylbuta-1,3-dienyl]-N-ethyl-2-ethylidene-N-methylhepta-3,6-dien-1-amine

ethane;(2Z,3E)-3-[(1Z)-3-ethoxy-2-methylbuta-1,3-dienyl]-N-ethyl-2-ethylidene-N-methylhepta-3,6-dien-1-amine (PubChem CID 176934058) has the molecular formula C21H37NO and a molecular weight of 319.53 g/mol. Its IUPAC name is ethane;(2Z,3E)-3-[(1Z)-3-ethoxy-2-methylbuta-1,3-dienyl]-N-ethyl-2-ethylidene-N-methylhepta-3,6-dien-1-amine.

Molecular Properties

Compound Nameethane;(2Z,3E)-3-[(1Z)-3-ethoxy-2-methylbuta-1,3-dienyl]-N-ethyl-2-ethylidene-N-methylhepta-3,6-dien-1-amine
PubChem CID176934058
Molecular FormulaC21H37NO
Molecular Weight319.53 g/mol
Exact Mass319.29
IUPAC Nameethane;(2Z,3E)-3-[(1Z)-3-ethoxy-2-methylbuta-1,3-dienyl]-N-ethyl-2-ethylidene-N-methylhepta-3,6-dien-1-amine
SMILESC=CC/C=C(\C=C(\C)C(=C)OCC)C(=C/C)/CN(C)CC.CC
InChIInChI=1S/C19H31NO.C2H6/c1-8-12-13-19(14-16(5)17(6)21-11-4)18(9-2)15-20(7)10-3;1-2/h8-9,13-14H,1,6,10-12,15H2,2-5,7H3;1-2H3/b16-14-,18-9+,19-13+;
InChIKeyTZOLMIXQVCPHNL-TUOAJYNGSA-N
XLogP5.91
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.53
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,4Z)-N-ethyl-4-methoxy-N,6,7-trimethylocta-2,4,6-trien-1-amine
CID 54571566
4-[(E)-2-(2,3-dihydrofuran-2-yl)ethenyl]-1-methyl-3,6-dihydro-2H-pyridine
CID 88982036
N-[(3-methoxy-2,7-dimethylcyclohepta-1,4,6-trien-1-yl)methyl]-N-methylethanamine
CID 90965697
(3E,4Z)-3-[[(2E,4E)-hexa-2,4-dienoxy]methylidene]-N-prop-2-enyl-N-propylhepta-4,6-dien-1-amine
CID 118059284
2-(4-ethoxypenta-2,4-dien-2-yl)-1,5-dimethyl-4-prop-1-enyl-3,6-dihydro-2H-pyridine
CID 123719607
1-[(5Z,7E)-7-butoxy-4-methylidenenona-5,7-dienyl]pyrrolidine
CID 129295757
N-hexyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]hexan-1-amine
CID 138518670
N-[(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-N-propylbutan-1-amine
CID 138519215
(5E)-N-butyl-7-methoxy-N-methyl-4-methylideneocta-5,7-dien-1-amine
CID 139419803
(3Z)-4-methoxy-N-methyl-2-methylidene-N-propylhexa-3,5-dien-1-amine
CID 139539796
N-methyl-N-[[(3Z,5Z,9E)-2-methyl-8-methylidene-2,7-dihydrooxecin-9-yl]methyl]prop-2-en-1-amine
CID 139539958
N-methyl-3-[(3E,5E)-6-methylnona-1,3,5-trien-3-yl]oxy-N-propylpropan-1-amine
CID 141842638

Frequently Asked Questions

What is the IUPAC name of ethane;(2Z,3E)-3-[(1Z)-3-ethoxy-2-methylbuta-1,3-dienyl]-N-ethyl-2-ethylidene-N-methylhepta-3,6-dien-1-amine?
The IUPAC name of ethane;(2Z,3E)-3-[(1Z)-3-ethoxy-2-methylbuta-1,3-dienyl]-N-ethyl-2-ethylidene-N-methylhepta-3,6-dien-1-amine (CID 176934058) is ethane;(2Z,3E)-3-[(1Z)-3-ethoxy-2-methylbuta-1,3-dienyl]-N-ethyl-2-ethylidene-N-methylhepta-3,6-dien-1-amine.
What is the SMILES notation for ethane;(2Z,3E)-3-[(1Z)-3-ethoxy-2-methylbuta-1,3-dienyl]-N-ethyl-2-ethylidene-N-methylhepta-3,6-dien-1-amine?
The canonical SMILES for ethane;(2Z,3E)-3-[(1Z)-3-ethoxy-2-methylbuta-1,3-dienyl]-N-ethyl-2-ethylidene-N-methylhepta-3,6-dien-1-amine is C=CC/C=C(\C=C(\C)C(=C)OCC)C(=C/C)/CN(C)CC.CC.
What is the InChIKey of ethane;(2Z,3E)-3-[(1Z)-3-ethoxy-2-methylbuta-1,3-dienyl]-N-ethyl-2-ethylidene-N-methylhepta-3,6-dien-1-amine?
The InChIKey is TZOLMIXQVCPHNL-TUOAJYNGSA-N. The full InChI is InChI=1S/C19H31NO.C2H6/c1-8-12-13-19(14-16(5)17(6)21-11-4)18(9-2)15-20(7)10-3;1-2/h8-9,13-14H,1,6,10-12,15H2,2-5,7H3;1-2H3/b16-14-,18-9+,19-13+;.
What are the key properties of ethane;(2Z,3E)-3-[(1Z)-3-ethoxy-2-methylbuta-1,3-dienyl]-N-ethyl-2-ethylidene-N-methylhepta-3,6-dien-1-amine?
ethane;(2Z,3E)-3-[(1Z)-3-ethoxy-2-methylbuta-1,3-dienyl]-N-ethyl-2-ethylidene-N-methylhepta-3,6-dien-1-amine has a molecular weight of 319.53 g/mol, XLogP of 5.91, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2Z,3E)-3-[(1Z)-3-ethoxy-2-methylbuta-1,3-dienyl]-N-ethyl-2-ethylidene-N-methylhepta-3,6-dien-1-amine is sourced from PubChem (CID 176934058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).