3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine

C20H21N5O4 — CID 112951454

IUPAC3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(OCCNc2cnnc(NCc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C20H21N5O4/c1-26-15-3-5-16(6-4-15)27-9-8-21-19-12-23-25-20(24-19)22-11-14-2-7-17-18(10-14)29-13-28-17/h2-7,10,12H,8-9,11,13H2,1H3,(H2,21,22,24,25)
InChIKeyFXOWRJQUIWCSIW-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.71
Rot. Bonds9

About 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine

3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112951454) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
PubChem CID112951454
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(OCCNc2cnnc(NCc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C20H21N5O4/c1-26-15-3-5-16(6-4-15)27-9-8-21-19-12-23-25-20(24-19)22-11-14-2-7-17-18(10-14)29-13-28-17/h2-7,10,12H,8-9,11,13H2,1H3,(H2,21,22,24,25)
InChIKeyFXOWRJQUIWCSIW-UHFFFAOYSA-N
XLogP2.71
TPSA99.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine
CID 112860359
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112951437
3-N-(1,3-benzodioxol-5-yl)-5-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951139
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945434
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940489
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-tert-butyl-1,2,4-triazine-3,5-diamine
CID 112951455
3-N-[2-(4-methoxyphenoxy)ethyl]-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938365
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-cyclopropyl-1,2,4-triazine-3,5-diamine
CID 112939317
5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950913
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951368
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112918781
3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954340

Frequently Asked Questions

What is the IUPAC name of 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine (CID 112951454) is 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine is COc1ccc(OCCNc2cnnc(NCc3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is FXOWRJQUIWCSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c1-26-15-3-5-16(6-4-15)27-9-8-21-19-12-23-25-20(24-19)22-11-14-2-7-17-18(10-14)29-13-28-17/h2-7,10,12H,8-9,11,13H2,1H3,(H2,21,22,24,25).
What are the key properties of 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine?
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 395.42 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112951454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).