N-[(1R,2R)-2-(azocan-1-yl)cyclohexyl]-N-methyl-2-(3,4,5-trichlorophenoxy)acetamide;hydrochloride

C22H32Cl4N2O2 — CID 45265521

IUPACN-[(1R,2R)-2-(azocan-1-yl)cyclohexyl]-N-methyl-2-(3,4,5-trichlorophenoxy)acetamide;hydrochloride
SMILESCN(C(=O)COc1cc(Cl)c(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCCCCC1.Cl
InChIInChI=1S/C22H31Cl3N2O2.ClH/c1-26(21(28)15-29-16-13-17(23)22(25)18(24)14-16)19-9-5-6-10-20(19)27-11-7-3-2-4-8-12-27;/h13-14,19-20H,2-12,15H2,1H3;1H/t19-,20-;/m1./s1
InChIKeyGEKRYSPMPQSBDB-GZJHNZOKSA-N
MW498.32 g/mol
LogP6.48
Rot. Bonds5

About N-[(1R,2R)-2-(azocan-1-yl)cyclohexyl]-N-methyl-2-(3,4,5-trichlorophenoxy)acetamide;hydrochloride

N-[(1R,2R)-2-(azocan-1-yl)cyclohexyl]-N-methyl-2-(3,4,5-trichlorophenoxy)acetamide;hydrochloride (PubChem CID 45265521) has the molecular formula C22H32Cl4N2O2 and a molecular weight of 498.32 g/mol. Its IUPAC name is N-[(1R,2R)-2-(azocan-1-yl)cyclohexyl]-N-methyl-2-(3,4,5-trichlorophenoxy)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[(1R,2R)-2-(azocan-1-yl)cyclohexyl]-N-methyl-2-(3,4,5-trichlorophenoxy)acetamide;hydrochloride
PubChem CID45265521
Molecular FormulaC22H32Cl4N2O2
Molecular Weight498.32 g/mol
Exact Mass496.12
IUPAC NameN-[(1R,2R)-2-(azocan-1-yl)cyclohexyl]-N-methyl-2-(3,4,5-trichlorophenoxy)acetamide;hydrochloride
SMILESCN(C(=O)COc1cc(Cl)c(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCCCCC1.Cl
InChIInChI=1S/C22H31Cl3N2O2.ClH/c1-26(21(28)15-29-16-13-17(23)22(25)18(24)14-16)19-9-5-6-10-20(19)27-11-7-3-2-4-8-12-27;/h13-14,19-20H,2-12,15H2,1H3;1H/t19-,20-;/m1./s1
InChIKeyGEKRYSPMPQSBDB-GZJHNZOKSA-N
XLogP6.48
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.32
LogP ≤ 56.48
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-[(1R,2R)-2-(azocan-1-yl)cyclohexyl]-N-methyl-2-(3,4,5-trichlorophenoxy)acetamide;hydrochloride?
The IUPAC name of N-[(1R,2R)-2-(azocan-1-yl)cyclohexyl]-N-methyl-2-(3,4,5-trichlorophenoxy)acetamide;hydrochloride (CID 45265521) is N-[(1R,2R)-2-(azocan-1-yl)cyclohexyl]-N-methyl-2-(3,4,5-trichlorophenoxy)acetamide;hydrochloride.
What is the SMILES notation for N-[(1R,2R)-2-(azocan-1-yl)cyclohexyl]-N-methyl-2-(3,4,5-trichlorophenoxy)acetamide;hydrochloride?
The canonical SMILES for N-[(1R,2R)-2-(azocan-1-yl)cyclohexyl]-N-methyl-2-(3,4,5-trichlorophenoxy)acetamide;hydrochloride is CN(C(=O)COc1cc(Cl)c(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCCCCC1.Cl.
What is the InChIKey of N-[(1R,2R)-2-(azocan-1-yl)cyclohexyl]-N-methyl-2-(3,4,5-trichlorophenoxy)acetamide;hydrochloride?
The InChIKey is GEKRYSPMPQSBDB-GZJHNZOKSA-N. The full InChI is InChI=1S/C22H31Cl3N2O2.ClH/c1-26(21(28)15-29-16-13-17(23)22(25)18(24)14-16)19-9-5-6-10-20(19)27-11-7-3-2-4-8-12-27;/h13-14,19-20H,2-12,15H2,1H3;1H/t19-,20-;/m1./s1.
What are the key properties of N-[(1R,2R)-2-(azocan-1-yl)cyclohexyl]-N-methyl-2-(3,4,5-trichlorophenoxy)acetamide;hydrochloride?
N-[(1R,2R)-2-(azocan-1-yl)cyclohexyl]-N-methyl-2-(3,4,5-trichlorophenoxy)acetamide;hydrochloride has a molecular weight of 498.32 g/mol, XLogP of 6.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-(azocan-1-yl)cyclohexyl]-N-methyl-2-(3,4,5-trichlorophenoxy)acetamide;hydrochloride is sourced from PubChem (CID 45265521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).