4-[(2-methoxyphenyl)methyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-(trichloromethyl)-2H-1,3,5-triazine

C19H25Cl3N4O — CID 118250398

IUPAC4-[(2-methoxyphenyl)methyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-(trichloromethyl)-2H-1,3,5-triazine
SMILESCOc1ccccc1CC1=NC(C(Cl)(Cl)Cl)N(CCC2CCCN2C)C=N1
InChIInChI=1S/C19H25Cl3N4O/c1-25-10-5-7-15(25)9-11-26-13-23-17(24-18(26)19(20,21)22)12-14-6-3-4-8-16(14)27-2/h3-4,6,8,13,15,18H,5,7,9-12H2,1-2H3
InChIKeyFZPXSKDGPCQZAF-UHFFFAOYSA-N
MW431.80 g/mol
LogP4.16
Rot. Bonds6

About 4-[(2-methoxyphenyl)methyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-(trichloromethyl)-2H-1,3,5-triazine

4-[(2-methoxyphenyl)methyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-(trichloromethyl)-2H-1,3,5-triazine (PubChem CID 118250398) has the molecular formula C19H25Cl3N4O and a molecular weight of 431.80 g/mol. Its IUPAC name is 4-[(2-methoxyphenyl)methyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-(trichloromethyl)-2H-1,3,5-triazine.

Molecular Properties

Compound Name4-[(2-methoxyphenyl)methyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-(trichloromethyl)-2H-1,3,5-triazine
PubChem CID118250398
Molecular FormulaC19H25Cl3N4O
Molecular Weight431.80 g/mol
Exact Mass430.11
IUPAC Name4-[(2-methoxyphenyl)methyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-(trichloromethyl)-2H-1,3,5-triazine
SMILESCOc1ccccc1CC1=NC(C(Cl)(Cl)Cl)N(CCC2CCCN2C)C=N1
InChIInChI=1S/C19H25Cl3N4O/c1-25-10-5-7-15(25)9-11-26-13-23-17(24-18(26)19(20,21)22)12-14-6-3-4-8-16(14)27-2/h3-4,6,8,13,15,18H,5,7,9-12H2,1-2H3
InChIKeyFZPXSKDGPCQZAF-UHFFFAOYSA-N
XLogP4.16
TPSA40.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.80
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-methoxyphenyl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 134261301
2-[2-[2-[2-(2-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidine
CID 10499737
2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 83950521
1-methyl-2-[2-(2-methylphenoxy)ethyl]pyrrolidine
CID 23339324
N-[[2-[2-(1-methylpiperidin-2-yl)ethoxy]phenyl]methyl]cyclopropanamine
CID 107911041
2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidine
CID 15896863
N-[[2-[2-(1-methylpiperidin-2-yl)ethoxy]phenyl]methyl]ethanamine
CID 107911038
2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpiperidine;hydrochloride
CID 57497623
5-(2-methoxyphenyl)-6-[2-(1-methylpyrrolidin-2-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridine
CID 154176171
2-[2-(1,1-diphenylethoxy)ethyl]-1-methylpyrrolidine
CID 69304203
2-(2-methoxyphenyl)-1-[4-[[(2S)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]ethanone
CID 95293833
(2R)-2-[[(3S)-4-methoxy-2,3-dihydro-1-benzofuran-3-yl]methyl]-1-methylpyrrolidine
CID 178102740

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxyphenyl)methyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-(trichloromethyl)-2H-1,3,5-triazine?
The IUPAC name of 4-[(2-methoxyphenyl)methyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-(trichloromethyl)-2H-1,3,5-triazine (CID 118250398) is 4-[(2-methoxyphenyl)methyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-(trichloromethyl)-2H-1,3,5-triazine.
What is the SMILES notation for 4-[(2-methoxyphenyl)methyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-(trichloromethyl)-2H-1,3,5-triazine?
The canonical SMILES for 4-[(2-methoxyphenyl)methyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-(trichloromethyl)-2H-1,3,5-triazine is COc1ccccc1CC1=NC(C(Cl)(Cl)Cl)N(CCC2CCCN2C)C=N1.
What is the InChIKey of 4-[(2-methoxyphenyl)methyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-(trichloromethyl)-2H-1,3,5-triazine?
The InChIKey is FZPXSKDGPCQZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25Cl3N4O/c1-25-10-5-7-15(25)9-11-26-13-23-17(24-18(26)19(20,21)22)12-14-6-3-4-8-16(14)27-2/h3-4,6,8,13,15,18H,5,7,9-12H2,1-2H3.
What are the key properties of 4-[(2-methoxyphenyl)methyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-(trichloromethyl)-2H-1,3,5-triazine?
4-[(2-methoxyphenyl)methyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-(trichloromethyl)-2H-1,3,5-triazine has a molecular weight of 431.80 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxyphenyl)methyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-(trichloromethyl)-2H-1,3,5-triazine is sourced from PubChem (CID 118250398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).