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

C22H31Cl5N2O2 — CID 45262959

IUPACN-[(1R,2R)-2-(azocan-1-yl)cyclohexyl]-N-methyl-2-(2,3,4,5-tetrachlorophenoxy)acetamide;hydrochloride
SMILESCN(C(=O)COc1cc(Cl)c(Cl)c(Cl)c1Cl)[C@@H]1CCCC[C@H]1N1CCCCCCC1.Cl
InChIInChI=1S/C22H30Cl4N2O2.ClH/c1-27(19(29)14-30-18-13-15(23)20(24)22(26)21(18)25)16-9-5-6-10-17(16)28-11-7-3-2-4-8-12-28;/h13,16-17H,2-12,14H2,1H3;1H/t16-,17-;/m1./s1
InChIKeyCROCWUZTDQIPHH-GBNZRNLASA-N
MW532.77 g/mol
LogP7.14
Rot. Bonds5

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

N-[(1R,2R)-2-(azocan-1-yl)cyclohexyl]-N-methyl-2-(2,3,4,5-tetrachlorophenoxy)acetamide;hydrochloride (PubChem CID 45262959) has the molecular formula C22H31Cl5N2O2 and a molecular weight of 532.77 g/mol. Its IUPAC name is N-[(1R,2R)-2-(azocan-1-yl)cyclohexyl]-N-methyl-2-(2,3,4,5-tetrachlorophenoxy)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[(1R,2R)-2-(azocan-1-yl)cyclohexyl]-N-methyl-2-(2,3,4,5-tetrachlorophenoxy)acetamide;hydrochloride
PubChem CID45262959
Molecular FormulaC22H31Cl5N2O2
Molecular Weight532.77 g/mol
Exact Mass530.08
IUPAC NameN-[(1R,2R)-2-(azocan-1-yl)cyclohexyl]-N-methyl-2-(2,3,4,5-tetrachlorophenoxy)acetamide;hydrochloride
SMILESCN(C(=O)COc1cc(Cl)c(Cl)c(Cl)c1Cl)[C@@H]1CCCC[C@H]1N1CCCCCCC1.Cl
InChIInChI=1S/C22H30Cl4N2O2.ClH/c1-27(19(29)14-30-18-13-15(23)20(24)22(26)21(18)25)16-9-5-6-10-17(16)28-11-7-3-2-4-8-12-28;/h13,16-17H,2-12,14H2,1H3;1H/t16-,17-;/m1./s1
InChIKeyCROCWUZTDQIPHH-GBNZRNLASA-N
XLogP7.14
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.77
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-(2,3,4,5-tetrachlorophenoxy)acetamide;hydrochloride?
The IUPAC name of N-[(1R,2R)-2-(azocan-1-yl)cyclohexyl]-N-methyl-2-(2,3,4,5-tetrachlorophenoxy)acetamide;hydrochloride (CID 45262959) is N-[(1R,2R)-2-(azocan-1-yl)cyclohexyl]-N-methyl-2-(2,3,4,5-tetrachlorophenoxy)acetamide;hydrochloride.
What is the SMILES notation for N-[(1R,2R)-2-(azocan-1-yl)cyclohexyl]-N-methyl-2-(2,3,4,5-tetrachlorophenoxy)acetamide;hydrochloride?
The canonical SMILES for N-[(1R,2R)-2-(azocan-1-yl)cyclohexyl]-N-methyl-2-(2,3,4,5-tetrachlorophenoxy)acetamide;hydrochloride is CN(C(=O)COc1cc(Cl)c(Cl)c(Cl)c1Cl)[C@@H]1CCCC[C@H]1N1CCCCCCC1.Cl.
What is the InChIKey of N-[(1R,2R)-2-(azocan-1-yl)cyclohexyl]-N-methyl-2-(2,3,4,5-tetrachlorophenoxy)acetamide;hydrochloride?
The InChIKey is CROCWUZTDQIPHH-GBNZRNLASA-N. The full InChI is InChI=1S/C22H30Cl4N2O2.ClH/c1-27(19(29)14-30-18-13-15(23)20(24)22(26)21(18)25)16-9-5-6-10-17(16)28-11-7-3-2-4-8-12-28;/h13,16-17H,2-12,14H2,1H3;1H/t16-,17-;/m1./s1.
What are the key properties of N-[(1R,2R)-2-(azocan-1-yl)cyclohexyl]-N-methyl-2-(2,3,4,5-tetrachlorophenoxy)acetamide;hydrochloride?
N-[(1R,2R)-2-(azocan-1-yl)cyclohexyl]-N-methyl-2-(2,3,4,5-tetrachlorophenoxy)acetamide;hydrochloride has a molecular weight of 532.77 g/mol, XLogP of 7.14, 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-(2,3,4,5-tetrachlorophenoxy)acetamide;hydrochloride is sourced from PubChem (CID 45262959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).