4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzaldehyde

C21H27N5O3 — CID 1022141

IUPAC4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1Oc1nc(N2CCCCC2)nc(N2CCCCC2)n1
InChIInChI=1S/C21H27N5O3/c1-28-18-14-16(15-27)8-9-17(18)29-21-23-19(25-10-4-2-5-11-25)22-20(24-21)26-12-6-3-7-13-26/h8-9,14-15H,2-7,10-13H2,1H3
InChIKeyJGGSLYUPFCWVJF-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.47
Rot. Bonds6

About 4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzaldehyde

4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzaldehyde (PubChem CID 1022141) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzaldehyde
PubChem CID1022141
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1Oc1nc(N2CCCCC2)nc(N2CCCCC2)n1
InChIInChI=1S/C21H27N5O3/c1-28-18-14-16(15-27)8-9-17(18)29-21-23-19(25-10-4-2-5-11-25)22-20(24-21)26-12-6-3-7-13-26/h8-9,14-15H,2-7,10-13H2,1H3
InChIKeyJGGSLYUPFCWVJF-UHFFFAOYSA-N
XLogP3.47
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-{[4-(4-morpholinyl)-6-(1-piperidinyl)-1,3,5-triazin-2-yl]oxy}benzoate
CID 1251575
Methyl 4-{[4,6-bis(piperidin-1-YL)-1,3,5-triazin-2-YL]oxy}benzoate
CID 1307625
2,4,6-Tris-(2-methoxy-4-formyl-phenoxy)-1,3,5-triazine
CID 172636233
Methyl 3-[(4,6-di-4-morpholinyl-1,3,5-triazin-2-yl)oxy]benzoate
CID 1293245
3-[(4-Methoxy-6-piperidin-1-yl-1,3,5-triazin-2-yl)oxy]benzaldehyde
CID 782364
4-{[4,6-Di(morpholin-4-yl)-1,3,5-triazin-2-yl]oxy}-3-methoxybenzaldehyde
CID 1006562
Methyl 4-{[4-(dimethylamino)-6-(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy}benzoate
CID 3294110
[1-[(4,6-Diamino-1,3,5-triazin-2-yl)methyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 25640032
4-[(4,6-Dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]benzaldehyde
CID 50871874
4-[[4,6-Di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzaldehyde
CID 156597626
4-[[4-(2-Hydroxyethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]-3-methoxybenzaldehyde
CID 172011741
(E)-3-[4-[[4-(2-hydroxyethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]-3-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 172053236

Frequently Asked Questions

What is the IUPAC name of 4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzaldehyde?
The IUPAC name of 4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzaldehyde (CID 1022141) is 4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzaldehyde.
What is the SMILES notation for 4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzaldehyde?
The canonical SMILES for 4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzaldehyde is COc1cc(C=O)ccc1Oc1nc(N2CCCCC2)nc(N2CCCCC2)n1.
What is the InChIKey of 4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzaldehyde?
The InChIKey is JGGSLYUPFCWVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-28-18-14-16(15-27)8-9-17(18)29-21-23-19(25-10-4-2-5-11-25)22-20(24-21)26-12-6-3-7-13-26/h8-9,14-15H,2-7,10-13H2,1H3.
What are the key properties of 4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzaldehyde?
4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzaldehyde has a molecular weight of 397.48 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzaldehyde is sourced from PubChem (CID 1022141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).