3-N,3-N-diethyl-1-N-[(2E,4E)-4-methoxy-5-methylhepta-2,4-dien-2-yl]-1-N-methylbutane-1,3-diamine

C18H36N2O — CID 143900110

IUPAC3-N,3-N-diethyl-1-N-[(2E,4E)-4-methoxy-5-methylhepta-2,4-dien-2-yl]-1-N-methylbutane-1,3-diamine
SMILESCC/C(C)=C(\C=C(/C)N(C)CCC(C)N(CC)CC)OC
InChIInChI=1S/C18H36N2O/c1-9-15(4)18(21-8)14-17(6)19(7)13-12-16(5)20(10-2)11-3/h14,16H,9-13H2,1-8H3/b17-14+,18-15+
InChIKeyIJGCERPHFBJSNO-CJQREAPYSA-N
MW296.50 g/mol
LogP4.27
Rot. Bonds10

About 3-N,3-N-diethyl-1-N-[(2E,4E)-4-methoxy-5-methylhepta-2,4-dien-2-yl]-1-N-methylbutane-1,3-diamine

3-N,3-N-diethyl-1-N-[(2E,4E)-4-methoxy-5-methylhepta-2,4-dien-2-yl]-1-N-methylbutane-1,3-diamine (PubChem CID 143900110) has the molecular formula C18H36N2O and a molecular weight of 296.50 g/mol. Its IUPAC name is 3-N,3-N-diethyl-1-N-[(2E,4E)-4-methoxy-5-methylhepta-2,4-dien-2-yl]-1-N-methylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N,3-N-diethyl-1-N-[(2E,4E)-4-methoxy-5-methylhepta-2,4-dien-2-yl]-1-N-methylbutane-1,3-diamine
PubChem CID143900110
Molecular FormulaC18H36N2O
Molecular Weight296.50 g/mol
Exact Mass296.28
IUPAC Name3-N,3-N-diethyl-1-N-[(2E,4E)-4-methoxy-5-methylhepta-2,4-dien-2-yl]-1-N-methylbutane-1,3-diamine
SMILESCC/C(C)=C(\C=C(/C)N(C)CCC(C)N(CC)CC)OC
InChIInChI=1S/C18H36N2O/c1-9-15(4)18(21-8)14-17(6)19(7)13-12-16(5)20(10-2)11-3/h14,16H,9-13H2,1-8H3/b17-14+,18-15+
InChIKeyIJGCERPHFBJSNO-CJQREAPYSA-N
XLogP4.27
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.50
LogP ≤ 54.27
H-Bond Donors ≤ 50
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

3-methoxy-N,N-di(propan-2-yl)cyclohexa-1,3-dien-1-amine
CID 89569363
[4-(Diethylamino)-2-methylcyclohepta-1,3,6-trien-1-yl] cyanate
CID 142101921
acetylene;(Z,2Z)-N-butyl-2-(1-methoxyethylidene)-N-[(2E,4Z)-6-methoxyhexa-2,4-dien-3-yl]pent-3-en-1-amine;ethane;propane
CID 142550030
2-N-(3-methoxycyclohexa-1,3-dien-1-yl)-1-N,2-N,2-trimethyl-1-N-pentan-3-ylpropane-1,2-diamine
CID 144662364
3-[(3E,5E)-5-[5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-2,4-dihydro-1,3-oxazin-3-yl]octa-1,3,5,7-tetraen-3-yl]-5-ethenyl-6-[(Z)-prop-1-enyl]-2,4-dihydro-1,3-oxazine
CID 146482588
3-[(2E,4E)-4-[5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-2,4-dihydro-1,3-oxazin-3-yl]hepta-2,4,6-trien-2-yl]-5-ethenyl-6-[(Z)-prop-1-enyl]-2,4-dihydro-1,3-oxazine
CID 154953359
3-[(1E,2E)-3-[6-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2,4-dihydro-1,3-oxazin-3-yl]-1-prop-2-enylidenepenta-2,4-dienyl]-6-ethenyl-5-[(Z)-prop-1-enyl]-2,4-dihydro-1,3-oxazine
CID 156376823
N,N'-diethyl-N'-[(3E,5E)-3-ethyl-5-methoxyhepta-1,3,5-trien-2-yl]-N-methylpropane-1,3-diamine
CID 156421002
1-[(3E)-2-methoxy-5-methylideneocta-1,3-dien-4-yl]-N,N-dimethylpiperidin-4-amine
CID 165394533
(Z,2Z)-N-butyl-2-(1-methoxyethylidene)-N-[(2E,4Z)-6-methoxyhexa-2,4-dien-3-yl]pent-3-en-1-amine
CID 142550031

Frequently Asked Questions

What is the IUPAC name of 3-N,3-N-diethyl-1-N-[(2E,4E)-4-methoxy-5-methylhepta-2,4-dien-2-yl]-1-N-methylbutane-1,3-diamine?
The IUPAC name of 3-N,3-N-diethyl-1-N-[(2E,4E)-4-methoxy-5-methylhepta-2,4-dien-2-yl]-1-N-methylbutane-1,3-diamine (CID 143900110) is 3-N,3-N-diethyl-1-N-[(2E,4E)-4-methoxy-5-methylhepta-2,4-dien-2-yl]-1-N-methylbutane-1,3-diamine.
What is the SMILES notation for 3-N,3-N-diethyl-1-N-[(2E,4E)-4-methoxy-5-methylhepta-2,4-dien-2-yl]-1-N-methylbutane-1,3-diamine?
The canonical SMILES for 3-N,3-N-diethyl-1-N-[(2E,4E)-4-methoxy-5-methylhepta-2,4-dien-2-yl]-1-N-methylbutane-1,3-diamine is CC/C(C)=C(\C=C(/C)N(C)CCC(C)N(CC)CC)OC.
What is the InChIKey of 3-N,3-N-diethyl-1-N-[(2E,4E)-4-methoxy-5-methylhepta-2,4-dien-2-yl]-1-N-methylbutane-1,3-diamine?
The InChIKey is IJGCERPHFBJSNO-CJQREAPYSA-N. The full InChI is InChI=1S/C18H36N2O/c1-9-15(4)18(21-8)14-17(6)19(7)13-12-16(5)20(10-2)11-3/h14,16H,9-13H2,1-8H3/b17-14+,18-15+.
What are the key properties of 3-N,3-N-diethyl-1-N-[(2E,4E)-4-methoxy-5-methylhepta-2,4-dien-2-yl]-1-N-methylbutane-1,3-diamine?
3-N,3-N-diethyl-1-N-[(2E,4E)-4-methoxy-5-methylhepta-2,4-dien-2-yl]-1-N-methylbutane-1,3-diamine has a molecular weight of 296.50 g/mol, XLogP of 4.27, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N-diethyl-1-N-[(2E,4E)-4-methoxy-5-methylhepta-2,4-dien-2-yl]-1-N-methylbutane-1,3-diamine is sourced from PubChem (CID 143900110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).