1-[4-(3,4-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-4-methyl-1,4-diazepane

C18H22Cl3N5O2 — CID 118250354

IUPAC1-[4-(3,4-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-4-methyl-1,4-diazepane
SMILESCOc1ccc(-c2nc(N3CCCN(C)CC3)nc(C(Cl)(Cl)Cl)n2)cc1OC
InChIInChI=1S/C18H22Cl3N5O2/c1-25-7-4-8-26(10-9-25)17-23-15(22-16(24-17)18(19,20)21)12-5-6-13(27-2)14(11-12)28-3/h5-6,11H,4,7-10H2,1-3H3
InChIKeyFSAKHJKXFSRBTJ-UHFFFAOYSA-N
MW446.77 g/mol
LogP3.52
Rot. Bonds4

About 1-[4-(3,4-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-4-methyl-1,4-diazepane

1-[4-(3,4-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-4-methyl-1,4-diazepane (PubChem CID 118250354) has the molecular formula C18H22Cl3N5O2 and a molecular weight of 446.77 g/mol. Its IUPAC name is 1-[4-(3,4-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[4-(3,4-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-4-methyl-1,4-diazepane
PubChem CID118250354
Molecular FormulaC18H22Cl3N5O2
Molecular Weight446.77 g/mol
Exact Mass445.08
IUPAC Name1-[4-(3,4-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-4-methyl-1,4-diazepane
SMILESCOc1ccc(-c2nc(N3CCCN(C)CC3)nc(C(Cl)(Cl)Cl)n2)cc1OC
InChIInChI=1S/C18H22Cl3N5O2/c1-25-7-4-8-26(10-9-25)17-23-15(22-16(24-17)18(19,20)21)12-5-6-13(27-2)14(11-12)28-3/h5-6,11H,4,7-10H2,1-3H3
InChIKeyFSAKHJKXFSRBTJ-UHFFFAOYSA-N
XLogP3.52
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.77
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-[4-(3,4-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-4-methyl-1,4-diazepane?
The IUPAC name of 1-[4-(3,4-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-4-methyl-1,4-diazepane (CID 118250354) is 1-[4-(3,4-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-[4-(3,4-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-4-methyl-1,4-diazepane?
The canonical SMILES for 1-[4-(3,4-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-4-methyl-1,4-diazepane is COc1ccc(-c2nc(N3CCCN(C)CC3)nc(C(Cl)(Cl)Cl)n2)cc1OC.
What is the InChIKey of 1-[4-(3,4-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-4-methyl-1,4-diazepane?
The InChIKey is FSAKHJKXFSRBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl3N5O2/c1-25-7-4-8-26(10-9-25)17-23-15(22-16(24-17)18(19,20)21)12-5-6-13(27-2)14(11-12)28-3/h5-6,11H,4,7-10H2,1-3H3.
What are the key properties of 1-[4-(3,4-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-4-methyl-1,4-diazepane?
1-[4-(3,4-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-4-methyl-1,4-diazepane has a molecular weight of 446.77 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-4-methyl-1,4-diazepane is sourced from PubChem (CID 118250354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).