(2S)-2-amino-1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one;dihydrochloride

C20H28Cl2N4O2 — CID 154896415

IUPAC(2S)-2-amino-1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one;dihydrochloride
SMILESCc1cc(N2CCN(C(=O)[C@@H](N)Cc3ccc(O)cc3)CC2)cc(C)n1.Cl.Cl
InChIInChI=1S/C20H26N4O2.2ClH/c1-14-11-17(12-15(2)22-14)23-7-9-24(10-8-23)20(26)19(21)13-16-3-5-18(25)6-4-16;;/h3-6,11-12,19,25H,7-10,13,21H2,1-2H3;2*1H/t19-;;/m0../s1
InChIKeyRMXFPDMEOYMNGQ-TXEPZDRESA-N
MW427.38 g/mol
LogP2.47
Rot. Bonds4

About (2S)-2-amino-1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one;dihydrochloride

(2S)-2-amino-1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one;dihydrochloride (PubChem CID 154896415) has the molecular formula C20H28Cl2N4O2 and a molecular weight of 427.38 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one;dihydrochloride
PubChem CID154896415
Molecular FormulaC20H28Cl2N4O2
Molecular Weight427.38 g/mol
Exact Mass426.16
IUPAC Name(2S)-2-amino-1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one;dihydrochloride
SMILESCc1cc(N2CCN(C(=O)[C@@H](N)Cc3ccc(O)cc3)CC2)cc(C)n1.Cl.Cl
InChIInChI=1S/C20H26N4O2.2ClH/c1-14-11-17(12-15(2)22-14)23-7-9-24(10-8-23)20(26)19(21)13-16-3-5-18(25)6-4-16;;/h3-6,11-12,19,25H,7-10,13,21H2,1-2H3;2*1H/t19-;;/m0../s1
InChIKeyRMXFPDMEOYMNGQ-TXEPZDRESA-N
XLogP2.47
TPSA82.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 70759850
(2S)-2-amino-1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one
CID 70772401
2-amino-1-(azocan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 76891869
(2S)-2-amino-1-(azocan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 61148035
(2R)-2-amino-3-(4-hydroxyphenyl)-1-(4-propylpiperazin-1-yl)propan-1-one
CID 104904641
2-amino-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119837028
2-amino-3-(4-hydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 76891872
(2S)-2-amino-1-(3,5-dimethylpiperidin-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 61148000
2-amino-3-phenyl-1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one;dihydrochloride
CID 119860769
(2S)-2-amino-3-(4-hydroxyphenyl)-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one
CID 61162867
(2R)-2-amino-1-(4-ethylazepan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 104905212
(2S)-2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 22689945

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one;dihydrochloride (CID 154896415) is (2S)-2-amino-1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one;dihydrochloride is Cc1cc(N2CCN(C(=O)[C@@H](N)Cc3ccc(O)cc3)CC2)cc(C)n1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one;dihydrochloride?
The InChIKey is RMXFPDMEOYMNGQ-TXEPZDRESA-N. The full InChI is InChI=1S/C20H26N4O2.2ClH/c1-14-11-17(12-15(2)22-14)23-7-9-24(10-8-23)20(26)19(21)13-16-3-5-18(25)6-4-16;;/h3-6,11-12,19,25H,7-10,13,21H2,1-2H3;2*1H/t19-;;/m0../s1.
What are the key properties of (2S)-2-amino-1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one;dihydrochloride?
(2S)-2-amino-1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one;dihydrochloride has a molecular weight of 427.38 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one;dihydrochloride is sourced from PubChem (CID 154896415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).