2-[3-[[6-[2,4-dimethyl-6-(propoxymethoxy)phenyl]-1,2,4-triazin-3-yl]amino]piperidin-1-yl]acetaldehyde

C22H31N5O3 — CID 170260589

IUPAC2-[3-[[6-[2,4-dimethyl-6-(propoxymethoxy)phenyl]-1,2,4-triazin-3-yl]amino]piperidin-1-yl]acetaldehyde
SMILESCCCOCOc1cc(C)cc(C)c1-c1cnc(NC2CCCN(CC=O)C2)nn1
InChIInChI=1S/C22H31N5O3/c1-4-10-29-15-30-20-12-16(2)11-17(3)21(20)19-13-23-22(26-25-19)24-18-6-5-7-27(14-18)8-9-28/h9,11-13,18H,4-8,10,14-15H2,1-3H3,(H,23,24,26)
InChIKeyFJMCLOGCRCYZFN-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.99
Rot. Bonds10

About 2-[3-[[6-[2,4-dimethyl-6-(propoxymethoxy)phenyl]-1,2,4-triazin-3-yl]amino]piperidin-1-yl]acetaldehyde

2-[3-[[6-[2,4-dimethyl-6-(propoxymethoxy)phenyl]-1,2,4-triazin-3-yl]amino]piperidin-1-yl]acetaldehyde (PubChem CID 170260589) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-[3-[[6-[2,4-dimethyl-6-(propoxymethoxy)phenyl]-1,2,4-triazin-3-yl]amino]piperidin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[3-[[6-[2,4-dimethyl-6-(propoxymethoxy)phenyl]-1,2,4-triazin-3-yl]amino]piperidin-1-yl]acetaldehyde
PubChem CID170260589
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name2-[3-[[6-[2,4-dimethyl-6-(propoxymethoxy)phenyl]-1,2,4-triazin-3-yl]amino]piperidin-1-yl]acetaldehyde
SMILESCCCOCOc1cc(C)cc(C)c1-c1cnc(NC2CCCN(CC=O)C2)nn1
InChIInChI=1S/C22H31N5O3/c1-4-10-29-15-30-20-12-16(2)11-17(3)21(20)19-13-23-22(26-25-19)24-18-6-5-7-27(14-18)8-9-28/h9,11-13,18H,4-8,10,14-15H2,1-3H3,(H,23,24,26)
InChIKeyFJMCLOGCRCYZFN-UHFFFAOYSA-N
XLogP2.99
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-(2-methoxy-4,6-dimethylphenyl)-N-[(3R)-1-methylpiperidin-3-yl]-1,2,4-triazin-3-amine
CID 175867644
5-chloro-3-methyl-2-[3-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-6-yl]phenol
CID 170156002
2-(2-methoxy-4,6-dimethylphenyl)-N-[(3R)-1-methylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 176905785
5-ethyl-N-[(3R)-1-propylpiperidin-3-yl]pyrimidin-2-amine
CID 97186978
N-(1-ethylpiperidin-3-yl)-2-hydrazinyl-5-methylpyrimidin-4-amine
CID 80897250
tert-butyl 3-[6-[2-(methoxymethoxy)-4,6-dimethylphenyl]pyridazine-3-carbonyl]piperidine-1-carboxylate
CID 170226436
2,4-dimethyl-6-(2-trimethylsilylethoxymethoxy)benzaldehyde
CID 158102826
N-(1-ethylpiperidin-3-yl)-4-hydrazinyl-6-propoxy-1,3,5-triazin-2-amine
CID 80901082
2-[3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid
CID 175435226
2-[(3R)-3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid
CID 175435225
N-(3,5-dimethylphenyl)-1-propylazepan-4-amine
CID 65073149
4-N-(1-ethylpiperidin-3-yl)-2-N,6-dimethylthieno[2,3-d]pyrimidine-2,4-diamine
CID 103326015

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[6-[2,4-dimethyl-6-(propoxymethoxy)phenyl]-1,2,4-triazin-3-yl]amino]piperidin-1-yl]acetaldehyde?
The IUPAC name of 2-[3-[[6-[2,4-dimethyl-6-(propoxymethoxy)phenyl]-1,2,4-triazin-3-yl]amino]piperidin-1-yl]acetaldehyde (CID 170260589) is 2-[3-[[6-[2,4-dimethyl-6-(propoxymethoxy)phenyl]-1,2,4-triazin-3-yl]amino]piperidin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[3-[[6-[2,4-dimethyl-6-(propoxymethoxy)phenyl]-1,2,4-triazin-3-yl]amino]piperidin-1-yl]acetaldehyde?
The canonical SMILES for 2-[3-[[6-[2,4-dimethyl-6-(propoxymethoxy)phenyl]-1,2,4-triazin-3-yl]amino]piperidin-1-yl]acetaldehyde is CCCOCOc1cc(C)cc(C)c1-c1cnc(NC2CCCN(CC=O)C2)nn1.
What is the InChIKey of 2-[3-[[6-[2,4-dimethyl-6-(propoxymethoxy)phenyl]-1,2,4-triazin-3-yl]amino]piperidin-1-yl]acetaldehyde?
The InChIKey is FJMCLOGCRCYZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-4-10-29-15-30-20-12-16(2)11-17(3)21(20)19-13-23-22(26-25-19)24-18-6-5-7-27(14-18)8-9-28/h9,11-13,18H,4-8,10,14-15H2,1-3H3,(H,23,24,26).
What are the key properties of 2-[3-[[6-[2,4-dimethyl-6-(propoxymethoxy)phenyl]-1,2,4-triazin-3-yl]amino]piperidin-1-yl]acetaldehyde?
2-[3-[[6-[2,4-dimethyl-6-(propoxymethoxy)phenyl]-1,2,4-triazin-3-yl]amino]piperidin-1-yl]acetaldehyde has a molecular weight of 413.52 g/mol, XLogP of 2.99, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[6-[2,4-dimethyl-6-(propoxymethoxy)phenyl]-1,2,4-triazin-3-yl]amino]piperidin-1-yl]acetaldehyde is sourced from PubChem (CID 170260589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).