2-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-1,3,5-triazine

C16H20ClN5O — CID 91767021

IUPAC2-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-1,3,5-triazine
SMILESCc1cc(Cl)ccc1OCCN1CCN(c2ncncn2)CC1
InChIInChI=1S/C16H20ClN5O/c1-13-10-14(17)2-3-15(13)23-9-8-21-4-6-22(7-5-21)16-19-11-18-12-20-16/h2-3,10-12H,4-9H2,1H3
InChIKeyAXSNZNGQAYYSHU-UHFFFAOYSA-N
MW333.82 g/mol
LogP2.03
Rot. Bonds5

About 2-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-1,3,5-triazine

2-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-1,3,5-triazine (PubChem CID 91767021) has the molecular formula C16H20ClN5O and a molecular weight of 333.82 g/mol. Its IUPAC name is 2-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-1,3,5-triazine
PubChem CID91767021
Molecular FormulaC16H20ClN5O
Molecular Weight333.82 g/mol
Exact Mass333.14
IUPAC Name2-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-1,3,5-triazine
SMILESCc1cc(Cl)ccc1OCCN1CCN(c2ncncn2)CC1
InChIInChI=1S/C16H20ClN5O/c1-13-10-14(17)2-3-15(13)23-9-8-21-4-6-22(7-5-21)16-19-11-18-12-20-16/h2-3,10-12H,4-9H2,1H3
InChIKeyAXSNZNGQAYYSHU-UHFFFAOYSA-N
XLogP2.03
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(4-chloro-2-methylphenoxy)ethyl]-1H-1,2,4-triazole
CID 3333017
4-[(4-Chloro-3-methylphenoxy)methyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
CID 155544139
4-[(4-Chloro-2-methylphenoxy)methyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
CID 155558408
2-(4-Chloro-2-cyclohexylphenoxy)-4,6-di-4-morpholinyl-1,3,5-triazine
CID 2947090
2-(4-chloro-2-methylphenoxy)-N-(2-{[4-(dimethylamino)-6-(morpholin-4-yl)-1,3,5-triazin-2-yl]oxy}ethyl)acetamide
CID 23607175
4-chloro-6-(4-chloro-2-methylphenoxy)-N,N-diethyl-1,3,5-triazin-2-amine
CID 15569241
4-[4-Chloro-6-(2,4-dichloro-6-methylphenoxy)-1,3,5-triazin-2-yl]morpholine;ethane
CID 143041901
[4-(Dimethylamino)-6-(4-morpholinyl)-1,3,5-triazin-2-yl][2-(2-methylphenoxy)ethyl]cyanamide
CID 6460965
6-[(4-chloro-2-methylphenoxy)methyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 16385022
6-[(2-benzyl-4-chlorophenoxy)methyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 17525354
2-(4-chloro-2-methylphenoxy)-N-(2-{[4-(dimethylamino)-6-(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy}ethyl)acetamide
CID 23607178
6-(4-chloro-2-methylphenoxy)-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine
CID 80865074

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-1,3,5-triazine?
The IUPAC name of 2-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-1,3,5-triazine (CID 91767021) is 2-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-1,3,5-triazine.
What is the SMILES notation for 2-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-1,3,5-triazine?
The canonical SMILES for 2-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-1,3,5-triazine is Cc1cc(Cl)ccc1OCCN1CCN(c2ncncn2)CC1.
What is the InChIKey of 2-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-1,3,5-triazine?
The InChIKey is AXSNZNGQAYYSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O/c1-13-10-14(17)2-3-15(13)23-9-8-21-4-6-22(7-5-21)16-19-11-18-12-20-16/h2-3,10-12H,4-9H2,1H3.
What are the key properties of 2-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-1,3,5-triazine?
2-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-1,3,5-triazine has a molecular weight of 333.82 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-1,3,5-triazine is sourced from PubChem (CID 91767021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).