N'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-N-[2-(4-nitrophenyl)ethyl]hexane-1,6-diamine;hydrochloride

C26H40ClN3O4 — CID 44523506

IUPACN'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-N-[2-(4-nitrophenyl)ethyl]hexane-1,6-diamine;hydrochloride
SMILESCCc1c(CCNCCCCCCNCCc2ccc([N+](=O)[O-])cc2)ccc(OC)c1OC.Cl
InChIInChI=1S/C26H39N3O4.ClH/c1-4-24-22(11-14-25(32-2)26(24)33-3)16-20-28-18-8-6-5-7-17-27-19-15-21-9-12-23(13-10-21)29(30)31;/h9-14,27-28H,4-8,15-20H2,1-3H3;1H
InChIKeyJEHWCIZXUCXSLC-UHFFFAOYSA-N
MW494.08 g/mol
LogP5.12
Rot. Bonds17

About N'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-N-[2-(4-nitrophenyl)ethyl]hexane-1,6-diamine;hydrochloride

N'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-N-[2-(4-nitrophenyl)ethyl]hexane-1,6-diamine;hydrochloride (PubChem CID 44523506) has the molecular formula C26H40ClN3O4 and a molecular weight of 494.08 g/mol. Its IUPAC name is N'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-N-[2-(4-nitrophenyl)ethyl]hexane-1,6-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-N-[2-(4-nitrophenyl)ethyl]hexane-1,6-diamine;hydrochloride
PubChem CID44523506
Molecular FormulaC26H40ClN3O4
Molecular Weight494.08 g/mol
Exact Mass493.27
IUPAC NameN'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-N-[2-(4-nitrophenyl)ethyl]hexane-1,6-diamine;hydrochloride
SMILESCCc1c(CCNCCCCCCNCCc2ccc([N+](=O)[O-])cc2)ccc(OC)c1OC.Cl
InChIInChI=1S/C26H39N3O4.ClH/c1-4-24-22(11-14-25(32-2)26(24)33-3)16-20-28-18-8-6-5-7-17-27-19-15-21-9-12-23(13-10-21)29(30)31;/h9-14,27-28H,4-8,15-20H2,1-3H3;1H
InChIKeyJEHWCIZXUCXSLC-UHFFFAOYSA-N
XLogP5.12
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.08
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-N-[2-(4-nitrophenyl)ethyl]hexane-1,6-diamine;hydrochloride 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'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-N-[2-(4-nitrophenyl)ethyl]hexane-1,6-diamine;hydrochloride?
The IUPAC name of N'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-N-[2-(4-nitrophenyl)ethyl]hexane-1,6-diamine;hydrochloride (CID 44523506) is N'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-N-[2-(4-nitrophenyl)ethyl]hexane-1,6-diamine;hydrochloride.
What is the SMILES notation for N'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-N-[2-(4-nitrophenyl)ethyl]hexane-1,6-diamine;hydrochloride?
The canonical SMILES for N'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-N-[2-(4-nitrophenyl)ethyl]hexane-1,6-diamine;hydrochloride is CCc1c(CCNCCCCCCNCCc2ccc([N+](=O)[O-])cc2)ccc(OC)c1OC.Cl.
What is the InChIKey of N'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-N-[2-(4-nitrophenyl)ethyl]hexane-1,6-diamine;hydrochloride?
The InChIKey is JEHWCIZXUCXSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O4.ClH/c1-4-24-22(11-14-25(32-2)26(24)33-3)16-20-28-18-8-6-5-7-17-27-19-15-21-9-12-23(13-10-21)29(30)31;/h9-14,27-28H,4-8,15-20H2,1-3H3;1H.
What are the key properties of N'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-N-[2-(4-nitrophenyl)ethyl]hexane-1,6-diamine;hydrochloride?
N'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-N-[2-(4-nitrophenyl)ethyl]hexane-1,6-diamine;hydrochloride has a molecular weight of 494.08 g/mol, XLogP of 5.12, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-N-[2-(4-nitrophenyl)ethyl]hexane-1,6-diamine;hydrochloride is sourced from PubChem (CID 44523506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).