3-(2-aminophenyl)-1-[4-(4-methylphenoxy)piperidin-1-yl]propan-1-one

C21H26N2O2 — CID 120609194

IUPAC3-(2-aminophenyl)-1-[4-(4-methylphenoxy)piperidin-1-yl]propan-1-one
SMILESCc1ccc(OC2CCN(C(=O)CCc3ccccc3N)CC2)cc1
InChIInChI=1S/C21H26N2O2/c1-16-6-9-18(10-7-16)25-19-12-14-23(15-13-19)21(24)11-8-17-4-2-3-5-20(17)22/h2-7,9-10,19H,8,11-15,22H2,1H3
InChIKeyMAGHTFFCNDIQJI-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.58
Rot. Bonds5

About 3-(2-aminophenyl)-1-[4-(4-methylphenoxy)piperidin-1-yl]propan-1-one

3-(2-aminophenyl)-1-[4-(4-methylphenoxy)piperidin-1-yl]propan-1-one (PubChem CID 120609194) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 3-(2-aminophenyl)-1-[4-(4-methylphenoxy)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-aminophenyl)-1-[4-(4-methylphenoxy)piperidin-1-yl]propan-1-one
PubChem CID120609194
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name3-(2-aminophenyl)-1-[4-(4-methylphenoxy)piperidin-1-yl]propan-1-one
SMILESCc1ccc(OC2CCN(C(=O)CCc3ccccc3N)CC2)cc1
InChIInChI=1S/C21H26N2O2/c1-16-6-9-18(10-7-16)25-19-12-14-23(15-13-19)21(24)11-8-17-4-2-3-5-20(17)22/h2-7,9-10,19H,8,11-15,22H2,1H3
InChIKeyMAGHTFFCNDIQJI-UHFFFAOYSA-N
XLogP3.58
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminophenyl)-1-[4-(2-hydroxyethoxy)piperidin-1-yl]propan-1-one
CID 82015246
4-amino-1-[4-(4-methylphenoxy)piperidin-1-yl]butan-1-one;hydrochloride
CID 119292107
3-(2-methoxyphenyl)-1-(4-phenoxypiperidin-1-yl)propan-1-one
CID 110396740
2-[3-[4-(4-methylphenoxy)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 110397075
3-(2-aminophenyl)-1-(4-ethylpiperidin-1-yl)propan-1-one;hydrochloride
CID 120609548
3-(2-aminophenyl)-1-(4-methylazepan-1-yl)propan-1-one
CID 63625999
3-(2-aminophenyl)-1-(4-tert-butylazepan-1-yl)propan-1-one
CID 120610844
3-(2-aminophenyl)-1-(4-ethenylpiperidin-1-yl)propan-1-one
CID 120610694
3-(2-aminophenyl)-1-[4-(3,5-dimethoxyanilino)piperidin-1-yl]propan-1-one;dihydrochloride
CID 120613445
3-(2-aminophenyl)-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 120610223
3-(2-aminophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one
CID 120609365
3-(2-aminophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 114799225

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-1-[4-(4-methylphenoxy)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(2-aminophenyl)-1-[4-(4-methylphenoxy)piperidin-1-yl]propan-1-one (CID 120609194) is 3-(2-aminophenyl)-1-[4-(4-methylphenoxy)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-aminophenyl)-1-[4-(4-methylphenoxy)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-aminophenyl)-1-[4-(4-methylphenoxy)piperidin-1-yl]propan-1-one is Cc1ccc(OC2CCN(C(=O)CCc3ccccc3N)CC2)cc1.
What is the InChIKey of 3-(2-aminophenyl)-1-[4-(4-methylphenoxy)piperidin-1-yl]propan-1-one?
The InChIKey is MAGHTFFCNDIQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-16-6-9-18(10-7-16)25-19-12-14-23(15-13-19)21(24)11-8-17-4-2-3-5-20(17)22/h2-7,9-10,19H,8,11-15,22H2,1H3.
What are the key properties of 3-(2-aminophenyl)-1-[4-(4-methylphenoxy)piperidin-1-yl]propan-1-one?
3-(2-aminophenyl)-1-[4-(4-methylphenoxy)piperidin-1-yl]propan-1-one has a molecular weight of 338.45 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-1-[4-(4-methylphenoxy)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 120609194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).