3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine

C21H29N5O2 — CID 112943156

IUPAC3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(CCNc2cnnc(NCCC3=CCCCC3)n2)cc1OC
InChIInChI=1S/C21H29N5O2/c1-27-18-9-8-17(14-19(18)28-2)11-12-22-20-15-24-26-21(25-20)23-13-10-16-6-4-3-5-7-16/h6,8-9,14-15H,3-5,7,10-13H2,1-2H3,(H2,22,23,25,26)
InChIKeyXNOZMCTVIDHPBY-UHFFFAOYSA-N
MW383.50 g/mol
LogP3.85
Rot. Bonds10

About 3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine

3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112943156) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
PubChem CID112943156
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(CCNc2cnnc(NCCC3=CCCCC3)n2)cc1OC
InChIInChI=1S/C21H29N5O2/c1-27-18-9-8-17(14-19(18)28-2)11-12-22-20-15-24-26-21(25-20)23-13-10-16-6-4-3-5-7-16/h6,8-9,14-15H,3-5,7,10-13H2,1-2H3,(H2,22,23,25,26)
InChIKeyXNOZMCTVIDHPBY-UHFFFAOYSA-N
XLogP3.85
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine with MolForge

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

Launch Full Analysis

Related Compounds

5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112942979
5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112943058
4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112869368
3-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938744
5-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940509
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112943101
3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954340
3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112943141
3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112943199
3-N-butan-2-yl-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112940896
3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938348
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-yl-1,2,4-triazin-5-amine
CID 112941280

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine (CID 112943156) is 3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine is COc1ccc(CCNc2cnnc(NCCC3=CCCCC3)n2)cc1OC.
What is the InChIKey of 3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is XNOZMCTVIDHPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-27-18-9-8-17(14-19(18)28-2)11-12-22-20-15-24-26-21(25-20)23-13-10-16-6-4-3-5-7-16/h6,8-9,14-15H,3-5,7,10-13H2,1-2H3,(H2,22,23,25,26).
What are the key properties of 3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 383.50 g/mol, XLogP of 3.85, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112943156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).