4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)diazenyl]-1-N,1-N-diethyl-3-N-(phenoxymethyl)benzene-1,3-diamine

C32H31N7O3 — CID 20726419

IUPAC4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)diazenyl]-1-N,1-N-diethyl-3-N-(phenoxymethyl)benzene-1,3-diamine
SMILESCCN(CC)c1ccc(/N=N/c2nc(Oc3ccccc3)nc(Oc3ccccc3)n2)c(NCOc2ccccc2)c1
InChIInChI=1S/C32H31N7O3/c1-3-39(4-2)24-20-21-28(29(22-24)33-23-40-25-14-8-5-9-15-25)37-38-30-34-31(41-26-16-10-6-11-17-26)36-32(35-30)42-27-18-12-7-13-19-27/h5-22,33H,3-4,23H2,1-2H3/b38-37+
InChIKeyPILSSVXIYUAOHC-HEFFKOSUSA-N
MW561.65 g/mol
LogP8.17
Rot. Bonds13

About 4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)diazenyl]-1-N,1-N-diethyl-3-N-(phenoxymethyl)benzene-1,3-diamine

4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)diazenyl]-1-N,1-N-diethyl-3-N-(phenoxymethyl)benzene-1,3-diamine (PubChem CID 20726419) has the molecular formula C32H31N7O3 and a molecular weight of 561.65 g/mol. Its IUPAC name is 4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)diazenyl]-1-N,1-N-diethyl-3-N-(phenoxymethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)diazenyl]-1-N,1-N-diethyl-3-N-(phenoxymethyl)benzene-1,3-diamine
PubChem CID20726419
Molecular FormulaC32H31N7O3
Molecular Weight561.65 g/mol
Exact Mass561.25
IUPAC Name4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)diazenyl]-1-N,1-N-diethyl-3-N-(phenoxymethyl)benzene-1,3-diamine
SMILESCCN(CC)c1ccc(/N=N/c2nc(Oc3ccccc3)nc(Oc3ccccc3)n2)c(NCOc2ccccc2)c1
InChIInChI=1S/C32H31N7O3/c1-3-39(4-2)24-20-21-28(29(22-24)33-23-40-25-14-8-5-9-15-25)37-38-30-34-31(41-26-16-10-6-11-17-26)36-32(35-30)42-27-18-12-7-13-19-27/h5-22,33H,3-4,23H2,1-2H3/b38-37+
InChIKeyPILSSVXIYUAOHC-HEFFKOSUSA-N
XLogP8.17
TPSA106.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.65
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[5-(diethylamino)-2-[(4,6-dimethyl-1,3,5-triazin-2-yl)diazenyl]phenyl]benzamide
CID 59943104
2-[[4-(diethylamino)-2-[(4-ethylphenoxy)sulfinylamino]phenyl]diazenyl]-4,6-bis[(2-methylpropan-2-yl)oxy]-1,3,5-triazine
CID 20581949
2-[[4-(diethylamino)-2-(phenoxysulfinylamino)phenyl]diazenyl]-4,6-bis[(2,6-dimethylphenyl)sulfanyl]-1,3,5-triazine
CID 59943111
4-[[4,6-bis[(2-methylphenyl)sulfanyl]-1,3,5-triazin-2-yl]diazenyl]-1-N,1-N-diethyl-3-N-(trifluoromethylperoxysulfanyl)benzene-1,3-diamine
CID 20823496
N,N-diethyl-3-(phenoxymethyl)aniline
CID 54126573
2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)diazenyl]-5-(diethylamino)phenol
CID 135829617
1-[5-(diethylamino)-2-(pyrimidin-2-yldiazenyl)phenyl]-2,2,2-trifluoroethanone
CID 20728771
2-phenoxy-4,6-bis(prop-2-enoxy)-1,3,5-triazine
CID 71407181
2-phenoxy-4,6-bis(sulfanyloxy)-1,3,5-triazine
CID 145326243
5-[[2-[[3-tert-butyl-4-cyano-1-(1,3-thiazol-2-yl)pyrazol-5-yl]diazenyl]-5-[ethyl(4-sulfobutyl)amino]anilino]methoxy]benzene-1,3-disulfonic acid
CID 18335350
2-N,2-N-diethyl-6-N-(2-phenoxyethyl)-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 117087560
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-phenoxyacetamide
CID 135472449

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)diazenyl]-1-N,1-N-diethyl-3-N-(phenoxymethyl)benzene-1,3-diamine?
The IUPAC name of 4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)diazenyl]-1-N,1-N-diethyl-3-N-(phenoxymethyl)benzene-1,3-diamine (CID 20726419) is 4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)diazenyl]-1-N,1-N-diethyl-3-N-(phenoxymethyl)benzene-1,3-diamine.
What is the SMILES notation for 4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)diazenyl]-1-N,1-N-diethyl-3-N-(phenoxymethyl)benzene-1,3-diamine?
The canonical SMILES for 4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)diazenyl]-1-N,1-N-diethyl-3-N-(phenoxymethyl)benzene-1,3-diamine is CCN(CC)c1ccc(/N=N/c2nc(Oc3ccccc3)nc(Oc3ccccc3)n2)c(NCOc2ccccc2)c1.
What is the InChIKey of 4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)diazenyl]-1-N,1-N-diethyl-3-N-(phenoxymethyl)benzene-1,3-diamine?
The InChIKey is PILSSVXIYUAOHC-HEFFKOSUSA-N. The full InChI is InChI=1S/C32H31N7O3/c1-3-39(4-2)24-20-21-28(29(22-24)33-23-40-25-14-8-5-9-15-25)37-38-30-34-31(41-26-16-10-6-11-17-26)36-32(35-30)42-27-18-12-7-13-19-27/h5-22,33H,3-4,23H2,1-2H3/b38-37+.
What are the key properties of 4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)diazenyl]-1-N,1-N-diethyl-3-N-(phenoxymethyl)benzene-1,3-diamine?
4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)diazenyl]-1-N,1-N-diethyl-3-N-(phenoxymethyl)benzene-1,3-diamine has a molecular weight of 561.65 g/mol, XLogP of 8.17, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)diazenyl]-1-N,1-N-diethyl-3-N-(phenoxymethyl)benzene-1,3-diamine is sourced from PubChem (CID 20726419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).