1-[(2R)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone

C17H22Cl3N3O2 — CID 70863784

IUPAC1-[(2R)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)N1CCNC[C@@H]1CN1CCCC1
InChIInChI=1S/C17H22Cl3N3O2/c18-13-7-15(20)16(8-14(13)19)25-11-17(24)23-6-3-21-9-12(23)10-22-4-1-2-5-22/h7-8,12,21H,1-6,9-11H2/t12-/m1/s1
InChIKeyADRWNHFFLQEYTJ-GFCCVEGCSA-N
MW406.74 g/mol
LogP2.92
Rot. Bonds5

About 1-[(2R)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone

1-[(2R)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone (PubChem CID 70863784) has the molecular formula C17H22Cl3N3O2 and a molecular weight of 406.74 g/mol. Its IUPAC name is 1-[(2R)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[(2R)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
PubChem CID70863784
Molecular FormulaC17H22Cl3N3O2
Molecular Weight406.74 g/mol
Exact Mass405.08
IUPAC Name1-[(2R)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)N1CCNC[C@@H]1CN1CCCC1
InChIInChI=1S/C17H22Cl3N3O2/c18-13-7-15(20)16(8-14(13)19)25-11-17(24)23-6-3-21-9-12(23)10-22-4-1-2-5-22/h7-8,12,21H,1-6,9-11H2/t12-/m1/s1
InChIKeyADRWNHFFLQEYTJ-GFCCVEGCSA-N
XLogP2.92
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.74
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(aminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride
CID 119468976
1-pyrrolidin-1-yl-2-(2,4,5-trichlorophenoxy)ethanone
CID 977971
2-(2-chlorophenoxy)-1-(2-methylpiperazin-1-yl)ethanone
CID 119471869
N-pyrrolidin-3-yl-2-(2,4,5-trichlorophenoxy)acetamide
CID 119453282
1-(4-hydroxypiperidin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone
CID 43391732
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 1293391
1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 120738744
1-[(3S)-3-hydroxypiperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 107224280
2-(2-chloro-5-methylphenoxy)-1-(2-ethylpiperidin-1-yl)ethanone
CID 112978935
2-(2,5-dimethylphenoxy)-1-(2-methylpiperazin-1-yl)ethanone
CID 119472337
1-[4-(methylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 119563145
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 558418

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone?
The IUPAC name of 1-[(2R)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone (CID 70863784) is 1-[(2R)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone.
What is the SMILES notation for 1-[(2R)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone?
The canonical SMILES for 1-[(2R)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone is O=C(COc1cc(Cl)c(Cl)cc1Cl)N1CCNC[C@@H]1CN1CCCC1.
What is the InChIKey of 1-[(2R)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone?
The InChIKey is ADRWNHFFLQEYTJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H22Cl3N3O2/c18-13-7-15(20)16(8-14(13)19)25-11-17(24)23-6-3-21-9-12(23)10-22-4-1-2-5-22/h7-8,12,21H,1-6,9-11H2/t12-/m1/s1.
What are the key properties of 1-[(2R)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone?
1-[(2R)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone has a molecular weight of 406.74 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone is sourced from PubChem (CID 70863784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).