N-(1-ethylpiperidin-3-yl)-4-(3-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine

C18H22Cl3N5O — CID 118250200

IUPACN-(1-ethylpiperidin-3-yl)-4-(3-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
SMILESCCN1CCCC(Nc2nc(-c3cccc(OC)c3)nc(C(Cl)(Cl)Cl)n2)C1
InChIInChI=1S/C18H22Cl3N5O/c1-3-26-9-5-7-13(11-26)22-17-24-15(23-16(25-17)18(19,20)21)12-6-4-8-14(10-12)27-2/h4,6,8,10,13H,3,5,7,9,11H2,1-2H3,(H,22,23,24,25)
InChIKeyTYVYUPVFHVEOBT-UHFFFAOYSA-N
MW430.77 g/mol
LogP4.27
Rot. Bonds5

About N-(1-ethylpiperidin-3-yl)-4-(3-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine

N-(1-ethylpiperidin-3-yl)-4-(3-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine (PubChem CID 118250200) has the molecular formula C18H22Cl3N5O and a molecular weight of 430.77 g/mol. Its IUPAC name is N-(1-ethylpiperidin-3-yl)-4-(3-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-(1-ethylpiperidin-3-yl)-4-(3-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
PubChem CID118250200
Molecular FormulaC18H22Cl3N5O
Molecular Weight430.77 g/mol
Exact Mass429.09
IUPAC NameN-(1-ethylpiperidin-3-yl)-4-(3-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
SMILESCCN1CCCC(Nc2nc(-c3cccc(OC)c3)nc(C(Cl)(Cl)Cl)n2)C1
InChIInChI=1S/C18H22Cl3N5O/c1-3-26-9-5-7-13(11-26)22-17-24-15(23-16(25-17)18(19,20)21)12-6-4-8-14(10-12)27-2/h4,6,8,10,13H,3,5,7,9,11H2,1-2H3,(H,22,23,24,25)
InChIKeyTYVYUPVFHVEOBT-UHFFFAOYSA-N
XLogP4.27
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.77
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethylpiperidin-3-yl)-4-(3-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The IUPAC name of N-(1-ethylpiperidin-3-yl)-4-(3-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine (CID 118250200) is N-(1-ethylpiperidin-3-yl)-4-(3-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for N-(1-ethylpiperidin-3-yl)-4-(3-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The canonical SMILES for N-(1-ethylpiperidin-3-yl)-4-(3-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine is CCN1CCCC(Nc2nc(-c3cccc(OC)c3)nc(C(Cl)(Cl)Cl)n2)C1.
What is the InChIKey of N-(1-ethylpiperidin-3-yl)-4-(3-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The InChIKey is TYVYUPVFHVEOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl3N5O/c1-3-26-9-5-7-13(11-26)22-17-24-15(23-16(25-17)18(19,20)21)12-6-4-8-14(10-12)27-2/h4,6,8,10,13H,3,5,7,9,11H2,1-2H3,(H,22,23,24,25).
What are the key properties of N-(1-ethylpiperidin-3-yl)-4-(3-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
N-(1-ethylpiperidin-3-yl)-4-(3-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine has a molecular weight of 430.77 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylpiperidin-3-yl)-4-(3-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 118250200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).