N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4,5-trichlorophenoxy)acetamide;hydrochloride

C19H26Cl4N2O2 — CID 45265557

IUPACN-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4,5-trichlorophenoxy)acetamide;hydrochloride
SMILESCN(C(=O)COc1cc(Cl)c(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIInChI=1S/C19H25Cl3N2O2.ClH/c1-23(16-6-2-3-7-17(16)24-8-4-5-9-24)18(25)12-26-13-10-14(20)19(22)15(21)11-13;/h10-11,16-17H,2-9,12H2,1H3;1H/t16-,17-;/m1./s1
InChIKeySPNDCSVYJRMPAJ-GBNZRNLASA-N
MW456.24 g/mol
LogP5.31
Rot. Bonds5

About N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4,5-trichlorophenoxy)acetamide;hydrochloride

N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4,5-trichlorophenoxy)acetamide;hydrochloride (PubChem CID 45265557) has the molecular formula C19H26Cl4N2O2 and a molecular weight of 456.24 g/mol. Its IUPAC name is N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4,5-trichlorophenoxy)acetamide;hydrochloride.

Molecular Properties

Compound NameN-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4,5-trichlorophenoxy)acetamide;hydrochloride
PubChem CID45265557
Molecular FormulaC19H26Cl4N2O2
Molecular Weight456.24 g/mol
Exact Mass454.07
IUPAC NameN-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4,5-trichlorophenoxy)acetamide;hydrochloride
SMILESCN(C(=O)COc1cc(Cl)c(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIInChI=1S/C19H25Cl3N2O2.ClH/c1-23(16-6-2-3-7-17(16)24-8-4-5-9-24)18(25)12-26-13-10-14(20)19(22)15(21)11-13;/h10-11,16-17H,2-9,12H2,1H3;1H/t16-,17-;/m1./s1
InChIKeySPNDCSVYJRMPAJ-GBNZRNLASA-N
XLogP5.31
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.24
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4,5-trichlorophenoxy)acetamide;hydrochloride?
The IUPAC name of N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4,5-trichlorophenoxy)acetamide;hydrochloride (CID 45265557) is N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4,5-trichlorophenoxy)acetamide;hydrochloride.
What is the SMILES notation for N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4,5-trichlorophenoxy)acetamide;hydrochloride?
The canonical SMILES for N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4,5-trichlorophenoxy)acetamide;hydrochloride is CN(C(=O)COc1cc(Cl)c(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCC1.Cl.
What is the InChIKey of N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4,5-trichlorophenoxy)acetamide;hydrochloride?
The InChIKey is SPNDCSVYJRMPAJ-GBNZRNLASA-N. The full InChI is InChI=1S/C19H25Cl3N2O2.ClH/c1-23(16-6-2-3-7-17(16)24-8-4-5-9-24)18(25)12-26-13-10-14(20)19(22)15(21)11-13;/h10-11,16-17H,2-9,12H2,1H3;1H/t16-,17-;/m1./s1.
What are the key properties of N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4,5-trichlorophenoxy)acetamide;hydrochloride?
N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4,5-trichlorophenoxy)acetamide;hydrochloride has a molecular weight of 456.24 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4,5-trichlorophenoxy)acetamide;hydrochloride is sourced from PubChem (CID 45265557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).