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

C21H35FN2O2 — CID 90363345

IUPACN'-[(2E,4E)-3,4-dimethoxyhexa-2,4-dienyl]-N'-ethyl-N-[3-(4-fluorocyclohexa-1,5-dien-1-yl)propyl]ethane-1,2-diamine
SMILESC/C=C(OC)\C(=C/CN(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/b20-5+,21-13+
InChIKeyWGZRQYIZIJSGLB-GNZWACDKSA-N
MW366.52 g/mol
LogP3.98
Rot. Bonds13

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

N'-[(2E,4E)-3,4-dimethoxyhexa-2,4-dienyl]-N'-ethyl-N-[3-(4-fluorocyclohexa-1,5-dien-1-yl)propyl]ethane-1,2-diamine (PubChem CID 90363345) has the molecular formula C21H35FN2O2 and a molecular weight of 366.52 g/mol. Its IUPAC name is N'-[(2E,4E)-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'-[(2E,4E)-3,4-dimethoxyhexa-2,4-dienyl]-N'-ethyl-N-[3-(4-fluorocyclohexa-1,5-dien-1-yl)propyl]ethane-1,2-diamine
PubChem CID90363345
Molecular FormulaC21H35FN2O2
Molecular Weight366.52 g/mol
Exact Mass366.27
IUPAC NameN'-[(2E,4E)-3,4-dimethoxyhexa-2,4-dienyl]-N'-ethyl-N-[3-(4-fluorocyclohexa-1,5-dien-1-yl)propyl]ethane-1,2-diamine
SMILESC/C=C(OC)\C(=C/CN(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/b20-5+,21-13+
InChIKeyWGZRQYIZIJSGLB-GNZWACDKSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[(2E,4E)-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'-[(2E,4E)-3,4-dimethoxyhexa-2,4-dienyl]-N'-ethyl-N-[3-(4-fluorocyclohexa-1,5-dien-1-yl)propyl]ethane-1,2-diamine (CID 90363345) is N'-[(2E,4E)-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'-[(2E,4E)-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'-[(2E,4E)-3,4-dimethoxyhexa-2,4-dienyl]-N'-ethyl-N-[3-(4-fluorocyclohexa-1,5-dien-1-yl)propyl]ethane-1,2-diamine is C/C=C(OC)\C(=C/CN(CC)CCNCCCC1=CCC(F)C=C1)OC.
What is the InChIKey of N'-[(2E,4E)-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-GNZWACDKSA-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/b20-5+,21-13+.
What are the key properties of N'-[(2E,4E)-3,4-dimethoxyhexa-2,4-dienyl]-N'-ethyl-N-[3-(4-fluorocyclohexa-1,5-dien-1-yl)propyl]ethane-1,2-diamine?
N'-[(2E,4E)-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'-[(2E,4E)-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 90363345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).