3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclohexyl-1,2,4-triazin-5-amine

C21H28N6O2 — CID 112942238

IUPAC3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclohexyl-1,2,4-triazin-5-amine
SMILESc1cc2c(cc1CN1CCN(c3nncc(NC4CCCCC4)n3)CC1)OCO2
InChIInChI=1S/C21H28N6O2/c1-2-4-17(5-3-1)23-20-13-22-25-21(24-20)27-10-8-26(9-11-27)14-16-6-7-18-19(12-16)29-15-28-18/h6-7,12-13,17H,1-5,8-11,14-15H2,(H,23,24,25)
InChIKeyNIIXIAJHIADEJG-UHFFFAOYSA-N
MW396.50 g/mol
LogP2.67
Rot. Bonds5

About 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclohexyl-1,2,4-triazin-5-amine

3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclohexyl-1,2,4-triazin-5-amine (PubChem CID 112942238) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclohexyl-1,2,4-triazin-5-amine.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclohexyl-1,2,4-triazin-5-amine
PubChem CID112942238
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclohexyl-1,2,4-triazin-5-amine
SMILESc1cc2c(cc1CN1CCN(c3nncc(NC4CCCCC4)n3)CC1)OCO2
InChIInChI=1S/C21H28N6O2/c1-2-4-17(5-3-1)23-20-13-22-25-21(24-20)27-10-8-26(9-11-27)14-16-6-7-18-19(12-16)29-15-28-18/h6-7,12-13,17H,1-5,8-11,14-15H2,(H,23,24,25)
InChIKeyNIIXIAJHIADEJG-UHFFFAOYSA-N
XLogP2.67
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclohexyl-1,2,4-triazin-5-amine with MolForge

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Related Compounds

3-(4-benzylpiperazin-1-yl)-N-cyclohexyl-1,2,4-triazin-5-amine
CID 112942226
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]methanone
CID 109360826
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
3-(azepan-1-yl)-N-(1,3-benzodioxol-5-yl)-1,2,4-triazin-5-amine
CID 112961433
1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]azepane
CID 112863027
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112951329
2-(4-benzylpiperazin-1-yl)-6-N-cyclononyl-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 142861903
1-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dichloro-2-pyridinyl)piperazine
CID 17405853
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(6R)-2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanone
CID 95111924
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-cyclopropyl-1,2,4-triazine-3,5-diamine
CID 112939317
4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]morpholine
CID 112886405

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclohexyl-1,2,4-triazin-5-amine?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclohexyl-1,2,4-triazin-5-amine (CID 112942238) is 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclohexyl-1,2,4-triazin-5-amine.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclohexyl-1,2,4-triazin-5-amine?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclohexyl-1,2,4-triazin-5-amine is c1cc2c(cc1CN1CCN(c3nncc(NC4CCCCC4)n3)CC1)OCO2.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclohexyl-1,2,4-triazin-5-amine?
The InChIKey is NIIXIAJHIADEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-2-4-17(5-3-1)23-20-13-22-25-21(24-20)27-10-8-26(9-11-27)14-16-6-7-18-19(12-16)29-15-28-18/h6-7,12-13,17H,1-5,8-11,14-15H2,(H,23,24,25).
What are the key properties of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclohexyl-1,2,4-triazin-5-amine?
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclohexyl-1,2,4-triazin-5-amine has a molecular weight of 396.50 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclohexyl-1,2,4-triazin-5-amine is sourced from PubChem (CID 112942238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).