N-[(1R,2R)-2-(azepan-1-yl)cyclohexyl]-2-(3,5-dichlorophenoxy)-N-methylacetamide;hydrochloride

C21H31Cl3N2O2 — CID 45262936

IUPACN-[(1R,2R)-2-(azepan-1-yl)cyclohexyl]-2-(3,5-dichlorophenoxy)-N-methylacetamide;hydrochloride
SMILESCN(C(=O)COc1cc(Cl)cc(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCCCC1.Cl
InChIInChI=1S/C21H30Cl2N2O2.ClH/c1-24(21(26)15-27-18-13-16(22)12-17(23)14-18)19-8-4-5-9-20(19)25-10-6-2-3-7-11-25;/h12-14,19-20H,2-11,15H2,1H3;1H/t19-,20-;/m1./s1
InChIKeyFATHIDKNUHMZDY-GZJHNZOKSA-N
MW449.85 g/mol
LogP5.44
Rot. Bonds5

About N-[(1R,2R)-2-(azepan-1-yl)cyclohexyl]-2-(3,5-dichlorophenoxy)-N-methylacetamide;hydrochloride

N-[(1R,2R)-2-(azepan-1-yl)cyclohexyl]-2-(3,5-dichlorophenoxy)-N-methylacetamide;hydrochloride (PubChem CID 45262936) has the molecular formula C21H31Cl3N2O2 and a molecular weight of 449.85 g/mol. Its IUPAC name is N-[(1R,2R)-2-(azepan-1-yl)cyclohexyl]-2-(3,5-dichlorophenoxy)-N-methylacetamide;hydrochloride.

Molecular Properties

Compound NameN-[(1R,2R)-2-(azepan-1-yl)cyclohexyl]-2-(3,5-dichlorophenoxy)-N-methylacetamide;hydrochloride
PubChem CID45262936
Molecular FormulaC21H31Cl3N2O2
Molecular Weight449.85 g/mol
Exact Mass448.15
IUPAC NameN-[(1R,2R)-2-(azepan-1-yl)cyclohexyl]-2-(3,5-dichlorophenoxy)-N-methylacetamide;hydrochloride
SMILESCN(C(=O)COc1cc(Cl)cc(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCCCC1.Cl
InChIInChI=1S/C21H30Cl2N2O2.ClH/c1-24(21(26)15-27-18-13-16(22)12-17(23)14-18)19-8-4-5-9-20(19)25-10-6-2-3-7-11-25;/h12-14,19-20H,2-11,15H2,1H3;1H/t19-,20-;/m1./s1
InChIKeyFATHIDKNUHMZDY-GZJHNZOKSA-N
XLogP5.44
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.85
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-(azepan-1-yl)cyclohexyl]-2-(3,5-dichlorophenoxy)-N-methylacetamide;hydrochloride?
The IUPAC name of N-[(1R,2R)-2-(azepan-1-yl)cyclohexyl]-2-(3,5-dichlorophenoxy)-N-methylacetamide;hydrochloride (CID 45262936) is N-[(1R,2R)-2-(azepan-1-yl)cyclohexyl]-2-(3,5-dichlorophenoxy)-N-methylacetamide;hydrochloride.
What is the SMILES notation for N-[(1R,2R)-2-(azepan-1-yl)cyclohexyl]-2-(3,5-dichlorophenoxy)-N-methylacetamide;hydrochloride?
The canonical SMILES for N-[(1R,2R)-2-(azepan-1-yl)cyclohexyl]-2-(3,5-dichlorophenoxy)-N-methylacetamide;hydrochloride is CN(C(=O)COc1cc(Cl)cc(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCCCC1.Cl.
What is the InChIKey of N-[(1R,2R)-2-(azepan-1-yl)cyclohexyl]-2-(3,5-dichlorophenoxy)-N-methylacetamide;hydrochloride?
The InChIKey is FATHIDKNUHMZDY-GZJHNZOKSA-N. The full InChI is InChI=1S/C21H30Cl2N2O2.ClH/c1-24(21(26)15-27-18-13-16(22)12-17(23)14-18)19-8-4-5-9-20(19)25-10-6-2-3-7-11-25;/h12-14,19-20H,2-11,15H2,1H3;1H/t19-,20-;/m1./s1.
What are the key properties of N-[(1R,2R)-2-(azepan-1-yl)cyclohexyl]-2-(3,5-dichlorophenoxy)-N-methylacetamide;hydrochloride?
N-[(1R,2R)-2-(azepan-1-yl)cyclohexyl]-2-(3,5-dichlorophenoxy)-N-methylacetamide;hydrochloride has a molecular weight of 449.85 g/mol, XLogP of 5.44, 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]-2-(3,5-dichlorophenoxy)-N-methylacetamide;hydrochloride is sourced from PubChem (CID 45262936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).