N'-(3,4-dimethoxyhexa-2,4-dienyl)-N'-ethyl-N-[3-(4-fluorocyclohexa-1,5-dien-1-yl)propyl]ethane-1,2-diamine

C21H35FN2O2 — CID 123444355

IUPACN'-(3,4-dimethoxyhexa-2,4-dienyl)-N'-ethyl-N-[3-(4-fluorocyclohexa-1,5-dien-1-yl)propyl]ethane-1,2-diamine
SMILESCC=C(OC)C(=CCN(CC)CCNCCCC1=CCC(F)C=C1)OC
InChIInChI=1S/C21H35FN2O2/c1-5-20(25-3)21(26-4)13-16-24(6-2)17-15-23-14-7-8-18-9-11-19(22)12-10-18/h5,9-11,13,19,23H,6-8,12,14-17H2,1-4H3
InChIKeyWGZRQYIZIJSGLB-UHFFFAOYSA-N
MW366.52 g/mol
LogP3.98
Rot. Bonds13

About N'-(3,4-dimethoxyhexa-2,4-dienyl)-N'-ethyl-N-[3-(4-fluorocyclohexa-1,5-dien-1-yl)propyl]ethane-1,2-diamine

N'-(3,4-dimethoxyhexa-2,4-dienyl)-N'-ethyl-N-[3-(4-fluorocyclohexa-1,5-dien-1-yl)propyl]ethane-1,2-diamine (PubChem CID 123444355) has the molecular formula C21H35FN2O2 and a molecular weight of 366.52 g/mol. Its IUPAC name is N'-(3,4-dimethoxyhexa-2,4-dienyl)-N'-ethyl-N-[3-(4-fluorocyclohexa-1,5-dien-1-yl)propyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3,4-dimethoxyhexa-2,4-dienyl)-N'-ethyl-N-[3-(4-fluorocyclohexa-1,5-dien-1-yl)propyl]ethane-1,2-diamine
PubChem CID123444355
Molecular FormulaC21H35FN2O2
Molecular Weight366.52 g/mol
Exact Mass366.27
IUPAC NameN'-(3,4-dimethoxyhexa-2,4-dienyl)-N'-ethyl-N-[3-(4-fluorocyclohexa-1,5-dien-1-yl)propyl]ethane-1,2-diamine
SMILESCC=C(OC)C(=CCN(CC)CCNCCCC1=CCC(F)C=C1)OC
InChIInChI=1S/C21H35FN2O2/c1-5-20(25-3)21(26-4)13-16-24(6-2)17-15-23-14-7-8-18-9-11-19(22)12-10-18/h5,9-11,13,19,23H,6-8,12,14-17H2,1-4H3
InChIKeyWGZRQYIZIJSGLB-UHFFFAOYSA-N
XLogP3.98
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.52
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(3,4-dimethoxyhexa-2,4-dienyl)-N'-ethyl-N-[3-(4-fluorocyclohexa-1,5-dien-1-yl)propyl]ethane-1,2-diamine?
The IUPAC name of N'-(3,4-dimethoxyhexa-2,4-dienyl)-N'-ethyl-N-[3-(4-fluorocyclohexa-1,5-dien-1-yl)propyl]ethane-1,2-diamine (CID 123444355) is N'-(3,4-dimethoxyhexa-2,4-dienyl)-N'-ethyl-N-[3-(4-fluorocyclohexa-1,5-dien-1-yl)propyl]ethane-1,2-diamine.
What is the SMILES notation for N'-(3,4-dimethoxyhexa-2,4-dienyl)-N'-ethyl-N-[3-(4-fluorocyclohexa-1,5-dien-1-yl)propyl]ethane-1,2-diamine?
The canonical SMILES for N'-(3,4-dimethoxyhexa-2,4-dienyl)-N'-ethyl-N-[3-(4-fluorocyclohexa-1,5-dien-1-yl)propyl]ethane-1,2-diamine is CC=C(OC)C(=CCN(CC)CCNCCCC1=CCC(F)C=C1)OC.
What is the InChIKey of N'-(3,4-dimethoxyhexa-2,4-dienyl)-N'-ethyl-N-[3-(4-fluorocyclohexa-1,5-dien-1-yl)propyl]ethane-1,2-diamine?
The InChIKey is WGZRQYIZIJSGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35FN2O2/c1-5-20(25-3)21(26-4)13-16-24(6-2)17-15-23-14-7-8-18-9-11-19(22)12-10-18/h5,9-11,13,19,23H,6-8,12,14-17H2,1-4H3.
What are the key properties of N'-(3,4-dimethoxyhexa-2,4-dienyl)-N'-ethyl-N-[3-(4-fluorocyclohexa-1,5-dien-1-yl)propyl]ethane-1,2-diamine?
N'-(3,4-dimethoxyhexa-2,4-dienyl)-N'-ethyl-N-[3-(4-fluorocyclohexa-1,5-dien-1-yl)propyl]ethane-1,2-diamine has a molecular weight of 366.52 g/mol, XLogP of 3.98, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,4-dimethoxyhexa-2,4-dienyl)-N'-ethyl-N-[3-(4-fluorocyclohexa-1,5-dien-1-yl)propyl]ethane-1,2-diamine is sourced from PubChem (CID 123444355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).