(2S)-2-amino-N-[3-(4-chlorophenoxy)propyl]-3-(4-methoxyphenyl)-N-methylpropanamide;hydrochloride

C20H26Cl2N2O3 — CID 154912325

IUPAC(2S)-2-amino-N-[3-(4-chlorophenoxy)propyl]-3-(4-methoxyphenyl)-N-methylpropanamide;hydrochloride
SMILESCOc1ccc(C[C@H](N)C(=O)N(C)CCCOc2ccc(Cl)cc2)cc1.Cl
InChIInChI=1S/C20H25ClN2O3.ClH/c1-23(12-3-13-26-18-10-6-16(21)7-11-18)20(24)19(22)14-15-4-8-17(25-2)9-5-15;/h4-11,19H,3,12-14,22H2,1-2H3;1H/t19-;/m0./s1
InChIKeyLEEFDSACJOLIFG-FYZYNONXSA-N
MW413.35 g/mol
LogP3.57
Rot. Bonds9

About (2S)-2-amino-N-[3-(4-chlorophenoxy)propyl]-3-(4-methoxyphenyl)-N-methylpropanamide;hydrochloride

(2S)-2-amino-N-[3-(4-chlorophenoxy)propyl]-3-(4-methoxyphenyl)-N-methylpropanamide;hydrochloride (PubChem CID 154912325) has the molecular formula C20H26Cl2N2O3 and a molecular weight of 413.35 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-(4-chlorophenoxy)propyl]-3-(4-methoxyphenyl)-N-methylpropanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-(4-chlorophenoxy)propyl]-3-(4-methoxyphenyl)-N-methylpropanamide;hydrochloride
PubChem CID154912325
Molecular FormulaC20H26Cl2N2O3
Molecular Weight413.35 g/mol
Exact Mass412.13
IUPAC Name(2S)-2-amino-N-[3-(4-chlorophenoxy)propyl]-3-(4-methoxyphenyl)-N-methylpropanamide;hydrochloride
SMILESCOc1ccc(C[C@H](N)C(=O)N(C)CCCOc2ccc(Cl)cc2)cc1.Cl
InChIInChI=1S/C20H25ClN2O3.ClH/c1-23(12-3-13-26-18-10-6-16(21)7-11-18)20(24)19(22)14-15-4-8-17(25-2)9-5-15;/h4-11,19H,3,12-14,22H2,1-2H3;1H/t19-;/m0./s1
InChIKeyLEEFDSACJOLIFG-FYZYNONXSA-N
XLogP3.57
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[2-(4-methoxyphenoxy)ethyl]-N-methylbutanamide
CID 79024598
2-amino-N-[2-(4-methoxyphenoxy)ethyl]-N-methylbutanediamide;hydrochloride
CID 119956088
(2S)-2-amino-N-[2-(4-fluorophenoxy)ethyl]-N-methyl-3-phenylpropanamide
CID 119274352
2-amino-N-[2-(3-chlorophenoxy)ethyl]-N-methyl-3-phenylpropanamide
CID 119274381
2-amino-N-[3-(3,5-dimethoxyphenoxy)propyl]-N-methylpentanamide
CID 119344793
(2R)-2-amino-N-[2-(4-chlorophenoxy)ethyl]-N,3,3-trimethylbutanamide
CID 103929089
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-methoxypropyl)-N-methylpropanamide
CID 63009303
1-amino-N-[3-(4-chlorophenoxy)propyl]-N-methylcyclopropane-1-carboxamide;hydrochloride
CID 119739903
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
N-[3-(4-chlorophenoxy)propyl]-2-(3-methoxy-4-methylphenyl)-N-methylacetamide
CID 55898481
N-[3-(4-chlorophenoxy)propyl]-N-methyl-2-(methylamino)acetamide;hydrochloride
CID 119739919
3-amino-2-methoxy-N-[2-(4-methoxyphenoxy)ethyl]-N-methylpropanamide
CID 106111938

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-(4-chlorophenoxy)propyl]-3-(4-methoxyphenyl)-N-methylpropanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[3-(4-chlorophenoxy)propyl]-3-(4-methoxyphenyl)-N-methylpropanamide;hydrochloride (CID 154912325) is (2S)-2-amino-N-[3-(4-chlorophenoxy)propyl]-3-(4-methoxyphenyl)-N-methylpropanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[3-(4-chlorophenoxy)propyl]-3-(4-methoxyphenyl)-N-methylpropanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[3-(4-chlorophenoxy)propyl]-3-(4-methoxyphenyl)-N-methylpropanamide;hydrochloride is COc1ccc(C[C@H](N)C(=O)N(C)CCCOc2ccc(Cl)cc2)cc1.Cl.
What is the InChIKey of (2S)-2-amino-N-[3-(4-chlorophenoxy)propyl]-3-(4-methoxyphenyl)-N-methylpropanamide;hydrochloride?
The InChIKey is LEEFDSACJOLIFG-FYZYNONXSA-N. The full InChI is InChI=1S/C20H25ClN2O3.ClH/c1-23(12-3-13-26-18-10-6-16(21)7-11-18)20(24)19(22)14-15-4-8-17(25-2)9-5-15;/h4-11,19H,3,12-14,22H2,1-2H3;1H/t19-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[3-(4-chlorophenoxy)propyl]-3-(4-methoxyphenyl)-N-methylpropanamide;hydrochloride?
(2S)-2-amino-N-[3-(4-chlorophenoxy)propyl]-3-(4-methoxyphenyl)-N-methylpropanamide;hydrochloride has a molecular weight of 413.35 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-(4-chlorophenoxy)propyl]-3-(4-methoxyphenyl)-N-methylpropanamide;hydrochloride is sourced from PubChem (CID 154912325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).