1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride

C17H22Cl4N2O2 — CID 119624635

IUPAC1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride
SMILESCl.O=C(COc1cc(Cl)c(Cl)cc1Cl)N1CCC(NCC2CC2)CC1
InChIInChI=1S/C17H21Cl3N2O2.ClH/c18-13-7-15(20)16(8-14(13)19)24-10-17(23)22-5-3-12(4-6-22)21-9-11-1-2-11;/h7-8,11-12,21H,1-6,9-10H2;1H
InChIKeyQQCGMLOIZVDTBC-UHFFFAOYSA-N
MW428.19 g/mol
LogP4.44
Rot. Bonds6

About 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride

1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride (PubChem CID 119624635) has the molecular formula C17H22Cl4N2O2 and a molecular weight of 428.19 g/mol. Its IUPAC name is 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride
PubChem CID119624635
Molecular FormulaC17H22Cl4N2O2
Molecular Weight428.19 g/mol
Exact Mass426.04
IUPAC Name1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride
SMILESCl.O=C(COc1cc(Cl)c(Cl)cc1Cl)N1CCC(NCC2CC2)CC1
InChIInChI=1S/C17H21Cl3N2O2.ClH/c18-13-7-15(20)16(8-14(13)19)24-10-17(23)22-5-3-12(4-6-22)21-9-11-1-2-11;/h7-8,11-12,21H,1-6,9-10H2;1H
InChIKeyQQCGMLOIZVDTBC-UHFFFAOYSA-N
XLogP4.44
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.19
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2,5-dichlorophenoxy)ethanone;hydrochloride
CID 119621657
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone;hydrochloride
CID 119621544
1-[4-(methylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 119563145
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride
CID 119647507
1-(4-hydroxypiperidin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone
CID 43391732
2-(4-chloro-2-methylphenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethanone
CID 119621572
1-pyrrolidin-1-yl-2-(2,4,5-trichlorophenoxy)ethanone
CID 977971
1-[3-(methylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride
CID 119492518
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 119622613
2-(5-chloroquinolin-8-yl)oxy-1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethanone
CID 119622234
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 119622438
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride
CID 119664033

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride?
The IUPAC name of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride (CID 119624635) is 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride.
What is the SMILES notation for 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride?
The canonical SMILES for 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride is Cl.O=C(COc1cc(Cl)c(Cl)cc1Cl)N1CCC(NCC2CC2)CC1.
What is the InChIKey of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride?
The InChIKey is QQCGMLOIZVDTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl3N2O2.ClH/c18-13-7-15(20)16(8-14(13)19)24-10-17(23)22-5-3-12(4-6-22)21-9-11-1-2-11;/h7-8,11-12,21H,1-6,9-10H2;1H.
What are the key properties of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride?
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride has a molecular weight of 428.19 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride is sourced from PubChem (CID 119624635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).