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

C21H29Cl5N2O2 — CID 45262963

IUPACN-[(1R,2R)-2-(azepan-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]1N1CCCCCC1.Cl
InChIInChI=1S/C21H28Cl4N2O2.ClH/c1-26(15-8-4-5-9-16(15)27-10-6-2-3-7-11-27)18(28)13-29-17-12-14(22)19(23)21(25)20(17)24;/h12,15-16H,2-11,13H2,1H3;1H/t15-,16-;/m1./s1
InChIKeySMELWKKJUDXRMH-QNBGGDODSA-N
MW518.74 g/mol
LogP6.75
Rot. Bonds5

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

N-[(1R,2R)-2-(azepan-1-yl)cyclohexyl]-N-methyl-2-(2,3,4,5-tetrachlorophenoxy)acetamide;hydrochloride (PubChem CID 45262963) has the molecular formula C21H29Cl5N2O2 and a molecular weight of 518.74 g/mol. Its IUPAC name is N-[(1R,2R)-2-(azepan-1-yl)cyclohexyl]-N-methyl-2-(2,3,4,5-tetrachlorophenoxy)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[(1R,2R)-2-(azepan-1-yl)cyclohexyl]-N-methyl-2-(2,3,4,5-tetrachlorophenoxy)acetamide;hydrochloride
PubChem CID45262963
Molecular FormulaC21H29Cl5N2O2
Molecular Weight518.74 g/mol
Exact Mass516.07
IUPAC NameN-[(1R,2R)-2-(azepan-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]1N1CCCCCC1.Cl
InChIInChI=1S/C21H28Cl4N2O2.ClH/c1-26(15-8-4-5-9-16(15)27-10-6-2-3-7-11-27)18(28)13-29-17-12-14(22)19(23)21(25)20(17)24;/h12,15-16H,2-11,13H2,1H3;1H/t15-,16-;/m1./s1
InChIKeySMELWKKJUDXRMH-QNBGGDODSA-N
XLogP6.75
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.74
LogP ≤ 56.75
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-(azepan-1-yl)cyclohexyl]-N-methyl-2-(2,3,4,5-tetrachlorophenoxy)acetamide;hydrochloride?
The IUPAC name of N-[(1R,2R)-2-(azepan-1-yl)cyclohexyl]-N-methyl-2-(2,3,4,5-tetrachlorophenoxy)acetamide;hydrochloride (CID 45262963) is N-[(1R,2R)-2-(azepan-1-yl)cyclohexyl]-N-methyl-2-(2,3,4,5-tetrachlorophenoxy)acetamide;hydrochloride.
What is the SMILES notation for N-[(1R,2R)-2-(azepan-1-yl)cyclohexyl]-N-methyl-2-(2,3,4,5-tetrachlorophenoxy)acetamide;hydrochloride?
The canonical SMILES for N-[(1R,2R)-2-(azepan-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]1N1CCCCCC1.Cl.
What is the InChIKey of N-[(1R,2R)-2-(azepan-1-yl)cyclohexyl]-N-methyl-2-(2,3,4,5-tetrachlorophenoxy)acetamide;hydrochloride?
The InChIKey is SMELWKKJUDXRMH-QNBGGDODSA-N. The full InChI is InChI=1S/C21H28Cl4N2O2.ClH/c1-26(15-8-4-5-9-16(15)27-10-6-2-3-7-11-27)18(28)13-29-17-12-14(22)19(23)21(25)20(17)24;/h12,15-16H,2-11,13H2,1H3;1H/t15-,16-;/m1./s1.
What are the key properties of N-[(1R,2R)-2-(azepan-1-yl)cyclohexyl]-N-methyl-2-(2,3,4,5-tetrachlorophenoxy)acetamide;hydrochloride?
N-[(1R,2R)-2-(azepan-1-yl)cyclohexyl]-N-methyl-2-(2,3,4,5-tetrachlorophenoxy)acetamide;hydrochloride has a molecular weight of 518.74 g/mol, XLogP of 6.75, 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-(azepan-1-yl)cyclohexyl]-N-methyl-2-(2,3,4,5-tetrachlorophenoxy)acetamide;hydrochloride is sourced from PubChem (CID 45262963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).