2-(4-chloro-2-methylphenoxy)-N-[2-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]oxy]ethyl]acetamide

C21H29ClN6O3 — CID 23607178

IUPAC2-(4-chloro-2-methylphenoxy)-N-[2-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]oxy]ethyl]acetamide
SMILESCc1cc(Cl)ccc1OCC(=O)NCCOc1nc(N(C)C)nc(N2CCCCC2)n1
InChIInChI=1S/C21H29ClN6O3/c1-15-13-16(22)7-8-17(15)31-14-18(29)23-9-12-30-21-25-19(27(2)3)24-20(26-21)28-10-5-4-6-11-28/h7-8,13H,4-6,9-12,14H2,1-3H3,(H,23,29)
InChIKeyFLTVBUMKMCWETM-UHFFFAOYSA-N
MW448.96 g/mol
LogP2.46
Rot. Bonds9

About 2-(4-chloro-2-methylphenoxy)-N-[2-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]oxy]ethyl]acetamide

2-(4-chloro-2-methylphenoxy)-N-[2-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]oxy]ethyl]acetamide (PubChem CID 23607178) has the molecular formula C21H29ClN6O3 and a molecular weight of 448.96 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-N-[2-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]oxy]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-N-[2-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]oxy]ethyl]acetamide
PubChem CID23607178
Molecular FormulaC21H29ClN6O3
Molecular Weight448.96 g/mol
Exact Mass448.20
IUPAC Name2-(4-chloro-2-methylphenoxy)-N-[2-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]oxy]ethyl]acetamide
SMILESCc1cc(Cl)ccc1OCC(=O)NCCOc1nc(N(C)C)nc(N2CCCCC2)n1
InChIInChI=1S/C21H29ClN6O3/c1-15-13-16(22)7-8-17(15)31-14-18(29)23-9-12-30-21-25-19(27(2)3)24-20(26-21)28-10-5-4-6-11-28/h7-8,13H,4-6,9-12,14H2,1-3H3,(H,23,29)
InChIKeyFLTVBUMKMCWETM-UHFFFAOYSA-N
XLogP2.46
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.96
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-[2-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]oxy]ethyl]acetamide?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-[2-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]oxy]ethyl]acetamide (CID 23607178) is 2-(4-chloro-2-methylphenoxy)-N-[2-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]oxy]ethyl]acetamide.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-N-[2-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]oxy]ethyl]acetamide?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-N-[2-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]oxy]ethyl]acetamide is Cc1cc(Cl)ccc1OCC(=O)NCCOc1nc(N(C)C)nc(N2CCCCC2)n1.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-N-[2-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]oxy]ethyl]acetamide?
The InChIKey is FLTVBUMKMCWETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN6O3/c1-15-13-16(22)7-8-17(15)31-14-18(29)23-9-12-30-21-25-19(27(2)3)24-20(26-21)28-10-5-4-6-11-28/h7-8,13H,4-6,9-12,14H2,1-3H3,(H,23,29).
What are the key properties of 2-(4-chloro-2-methylphenoxy)-N-[2-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]oxy]ethyl]acetamide?
2-(4-chloro-2-methylphenoxy)-N-[2-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]oxy]ethyl]acetamide has a molecular weight of 448.96 g/mol, XLogP of 2.46, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-N-[2-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]oxy]ethyl]acetamide is sourced from PubChem (CID 23607178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).