N-[3-(4-methylpiperazin-1-yl)propyl]-2-(2,4,5-trichlorophenoxy)acetamide;hydrate;dihydrochloride

C16H26Cl5N3O3 — CID 23623040

IUPACN-[3-(4-methylpiperazin-1-yl)propyl]-2-(2,4,5-trichlorophenoxy)acetamide;hydrate;dihydrochloride
SMILESCN1CCN(CCCNC(=O)COc2cc(Cl)c(Cl)cc2Cl)CC1.Cl.Cl.O
InChIInChI=1S/C16H22Cl3N3O2.2ClH.H2O/c1-21-5-7-22(8-6-21)4-2-3-20-16(23)11-24-15-10-13(18)12(17)9-14(15)19;;;/h9-10H,2-8,11H2,1H3,(H,20,23);2*1H;1H2
InChIKeyVGSPRFJFEYZNTJ-UHFFFAOYSA-N
MW485.67 g/mol
LogP2.80
Rot. Bonds7

About N-[3-(4-methylpiperazin-1-yl)propyl]-2-(2,4,5-trichlorophenoxy)acetamide;hydrate;dihydrochloride

N-[3-(4-methylpiperazin-1-yl)propyl]-2-(2,4,5-trichlorophenoxy)acetamide;hydrate;dihydrochloride (PubChem CID 23623040) has the molecular formula C16H26Cl5N3O3 and a molecular weight of 485.67 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)propyl]-2-(2,4,5-trichlorophenoxy)acetamide;hydrate;dihydrochloride.

Molecular Properties

Compound NameN-[3-(4-methylpiperazin-1-yl)propyl]-2-(2,4,5-trichlorophenoxy)acetamide;hydrate;dihydrochloride
PubChem CID23623040
Molecular FormulaC16H26Cl5N3O3
Molecular Weight485.67 g/mol
Exact Mass483.04
IUPAC NameN-[3-(4-methylpiperazin-1-yl)propyl]-2-(2,4,5-trichlorophenoxy)acetamide;hydrate;dihydrochloride
SMILESCN1CCN(CCCNC(=O)COc2cc(Cl)c(Cl)cc2Cl)CC1.Cl.Cl.O
InChIInChI=1S/C16H22Cl3N3O2.2ClH.H2O/c1-21-5-7-22(8-6-21)4-2-3-20-16(23)11-24-15-10-13(18)12(17)9-14(15)19;;;/h9-10H,2-8,11H2,1H3,(H,20,23);2*1H;1H2
InChIKeyVGSPRFJFEYZNTJ-UHFFFAOYSA-N
XLogP2.80
TPSA76.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.67
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dichlorophenoxy)-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide
CID 55660167
2-(2-methoxyphenoxy)-N-[5-(4-methylpiperazin-1-yl)pentyl]acetamide
CID 110443295
N-(2-acetamidoethyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 2454817
2-(4-bromo-2-chlorophenoxy)-N-(3-piperazin-1-ylpropyl)acetamide
CID 119394421
N-[3-(4-methylpiperazin-1-yl)propyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604362
N-[(E)-pent-3-enyl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 115627905
2-(2-chloro-4-phenylphenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
CID 31413725
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 4907021
2-(2,4-dichlorophenoxy)-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 975342
2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 4906252
2-(2-bromo-4-methylphenoxy)-N-(3-morpholin-4-ylpropyl)acetamide
CID 5146954
N-[(2S)-2-hydroxypropyl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 83030457

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-2-(2,4,5-trichlorophenoxy)acetamide;hydrate;dihydrochloride?
The IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-2-(2,4,5-trichlorophenoxy)acetamide;hydrate;dihydrochloride (CID 23623040) is N-[3-(4-methylpiperazin-1-yl)propyl]-2-(2,4,5-trichlorophenoxy)acetamide;hydrate;dihydrochloride.
What is the SMILES notation for N-[3-(4-methylpiperazin-1-yl)propyl]-2-(2,4,5-trichlorophenoxy)acetamide;hydrate;dihydrochloride?
The canonical SMILES for N-[3-(4-methylpiperazin-1-yl)propyl]-2-(2,4,5-trichlorophenoxy)acetamide;hydrate;dihydrochloride is CN1CCN(CCCNC(=O)COc2cc(Cl)c(Cl)cc2Cl)CC1.Cl.Cl.O.
What is the InChIKey of N-[3-(4-methylpiperazin-1-yl)propyl]-2-(2,4,5-trichlorophenoxy)acetamide;hydrate;dihydrochloride?
The InChIKey is VGSPRFJFEYZNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl3N3O2.2ClH.H2O/c1-21-5-7-22(8-6-21)4-2-3-20-16(23)11-24-15-10-13(18)12(17)9-14(15)19;;;/h9-10H,2-8,11H2,1H3,(H,20,23);2*1H;1H2.
What are the key properties of N-[3-(4-methylpiperazin-1-yl)propyl]-2-(2,4,5-trichlorophenoxy)acetamide;hydrate;dihydrochloride?
N-[3-(4-methylpiperazin-1-yl)propyl]-2-(2,4,5-trichlorophenoxy)acetamide;hydrate;dihydrochloride has a molecular weight of 485.67 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpiperazin-1-yl)propyl]-2-(2,4,5-trichlorophenoxy)acetamide;hydrate;dihydrochloride is sourced from PubChem (CID 23623040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).