N-(5-amino-2-methylphenyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide;hydrochloride

C19H22ClF3N2O3 — CID 120568721

IUPACN-(5-amino-2-methylphenyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide;hydrochloride
SMILESCOc1cc(CCC(=O)Nc2cc(N)ccc2C)ccc1OCC(F)(F)F.Cl
InChIInChI=1S/C19H21F3N2O3.ClH/c1-12-3-6-14(23)10-15(12)24-18(25)8-5-13-4-7-16(17(9-13)26-2)27-11-19(20,21)22;/h3-4,6-7,9-10H,5,8,11,23H2,1-2H3,(H,24,25);1H
InChIKeyLMZHVXJZLJYKIL-UHFFFAOYSA-N
MW418.84 g/mol
LogP4.52
Rot. Bonds7

About N-(5-amino-2-methylphenyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide;hydrochloride

N-(5-amino-2-methylphenyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide;hydrochloride (PubChem CID 120568721) has the molecular formula C19H22ClF3N2O3 and a molecular weight of 418.84 g/mol. Its IUPAC name is N-(5-amino-2-methylphenyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide;hydrochloride.

Molecular Properties

Compound NameN-(5-amino-2-methylphenyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide;hydrochloride
PubChem CID120568721
Molecular FormulaC19H22ClF3N2O3
Molecular Weight418.84 g/mol
Exact Mass418.13
IUPAC NameN-(5-amino-2-methylphenyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide;hydrochloride
SMILESCOc1cc(CCC(=O)Nc2cc(N)ccc2C)ccc1OCC(F)(F)F.Cl
InChIInChI=1S/C19H21F3N2O3.ClH/c1-12-3-6-14(23)10-15(12)24-18(25)8-5-13-4-7-16(17(9-13)26-2)27-11-19(20,21)22;/h3-4,6-7,9-10H,5,8,11,23H2,1-2H3,(H,24,25);1H
InChIKeyLMZHVXJZLJYKIL-UHFFFAOYSA-N
XLogP4.52
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.84
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxy-3-pyridinyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide
CID 60615637
N-methoxy-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide
CID 47091604
3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 47091557
N-(5-amino-2-methylphenyl)-3-(3,5-dimethoxyphenyl)propanamide;hydrochloride
CID 120568459
2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanediamide
CID 51131042
ethyl (2R)-2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanoate
CID 52507615
(2R)-2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanoic acid
CID 97234320
2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]-N-(2-methylpropyl)benzamide
CID 60615607
1-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]cyclopentane-1-carboxylic acid
CID 119176805
N-(2-amino-4-methylphenyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 28867446
N-(5-amino-2-methylphenyl)-4,4-dimethylpentanamide;hydrochloride
CID 120569223
3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]propanamide
CID 52532296

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2-methylphenyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide;hydrochloride?
The IUPAC name of N-(5-amino-2-methylphenyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide;hydrochloride (CID 120568721) is N-(5-amino-2-methylphenyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide;hydrochloride.
What is the SMILES notation for N-(5-amino-2-methylphenyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide;hydrochloride?
The canonical SMILES for N-(5-amino-2-methylphenyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide;hydrochloride is COc1cc(CCC(=O)Nc2cc(N)ccc2C)ccc1OCC(F)(F)F.Cl.
What is the InChIKey of N-(5-amino-2-methylphenyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide;hydrochloride?
The InChIKey is LMZHVXJZLJYKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O3.ClH/c1-12-3-6-14(23)10-15(12)24-18(25)8-5-13-4-7-16(17(9-13)26-2)27-11-19(20,21)22;/h3-4,6-7,9-10H,5,8,11,23H2,1-2H3,(H,24,25);1H.
What are the key properties of N-(5-amino-2-methylphenyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide;hydrochloride?
N-(5-amino-2-methylphenyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide;hydrochloride has a molecular weight of 418.84 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2-methylphenyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide;hydrochloride is sourced from PubChem (CID 120568721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).