(2S)-2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one

C20H25N3O2 — CID 22689945

IUPAC(2S)-2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one
SMILESCOc1ccc(N2CCN(C(=O)[C@@H](N)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C20H25N3O2/c1-25-18-9-7-17(8-10-18)22-11-13-23(14-12-22)20(24)19(21)15-16-5-3-2-4-6-16/h2-10,19H,11-15,21H2,1H3/t19-/m0/s1
InChIKeyGQLACWFEFUGMTM-IBGZPJMESA-N
MW339.44 g/mol
LogP1.91
Rot. Bonds5

About (2S)-2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one

(2S)-2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one (PubChem CID 22689945) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one
PubChem CID22689945
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name(2S)-2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one
SMILESCOc1ccc(N2CCN(C(=O)[C@@H](N)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C20H25N3O2/c1-25-18-9-7-17(8-10-18)22-11-13-23(14-12-22)20(24)19(21)15-16-5-3-2-4-6-16/h2-10,19H,11-15,21H2,1H3/t19-/m0/s1
InChIKeyGQLACWFEFUGMTM-IBGZPJMESA-N
XLogP1.91
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 22691202
2-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119827481
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-phenyl-2-pyrrol-1-ylpropan-1-one
CID 5307622
2-amino-3-phenyl-1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one;dihydrochloride
CID 119860769
4-[4-(2-amino-3-phenylpropanoyl)piperazin-1-yl]benzenesulfonamide
CID 119843910
(2S)-2-amino-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 142904155
2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 18545089
(2S)-2-amino-3-(4-methoxyphenyl)-1-morpholin-4-ylpropan-1-one
CID 54322087
2-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119826529
4-[4-(2-amino-3-phenylpropanoyl)piperazin-1-yl]benzenesulfonamide;dihydrochloride
CID 119843909
(2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2087046
2-hydroxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylethanone
CID 110879916

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one (CID 22689945) is (2S)-2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one is COc1ccc(N2CCN(C(=O)[C@@H](N)Cc3ccccc3)CC2)cc1.
What is the InChIKey of (2S)-2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one?
The InChIKey is GQLACWFEFUGMTM-IBGZPJMESA-N. The full InChI is InChI=1S/C20H25N3O2/c1-25-18-9-7-17(8-10-18)22-11-13-23(14-12-22)20(24)19(21)15-16-5-3-2-4-6-16/h2-10,19H,11-15,21H2,1H3/t19-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one?
(2S)-2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one has a molecular weight of 339.44 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 22689945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).