(2S)-2-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride

C15H24Cl4N4O — CID 119844383

IUPAC(2S)-2-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)N1CCN(c2ncc(Cl)cc2Cl)CC1.Cl.Cl
InChIInChI=1S/C15H22Cl2N4O.2ClH/c1-15(2,3)12(18)14(22)21-6-4-20(5-7-21)13-11(17)8-10(16)9-19-13;;/h8-9,12H,4-7,18H2,1-3H3;2*1H/t12-;;/m1../s1
InChIKeyPYXMKPZYCJHTMY-CURYUGHLSA-N
MW418.20 g/mol
LogP3.25
Rot. Bonds2

About (2S)-2-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride

(2S)-2-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride (PubChem CID 119844383) has the molecular formula C15H24Cl4N4O and a molecular weight of 418.20 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
PubChem CID119844383
Molecular FormulaC15H24Cl4N4O
Molecular Weight418.20 g/mol
Exact Mass416.07
IUPAC Name(2S)-2-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)N1CCN(c2ncc(Cl)cc2Cl)CC1.Cl.Cl
InChIInChI=1S/C15H22Cl2N4O.2ClH/c1-15(2,3)12(18)14(22)21-6-4-20(5-7-21)13-11(17)8-10(16)9-19-13;;/h8-9,12H,4-7,18H2,1-3H3;2*1H/t12-;;/m1../s1
InChIKeyPYXMKPZYCJHTMY-CURYUGHLSA-N
XLogP3.25
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.20
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride with MolForge

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Related Compounds

2-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]propan-1-one
CID 119844372
(2S)-2-amino-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
CID 119848044
1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]ethanone
CID 2480749
3-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]butan-1-one
CID 119844408
2-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-phenylpropan-1-one;dihydrochloride
CID 120595187
1-[4-(3,5-dichloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
CID 166604874
(1-aminocyclopropyl)-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methanone;dihydrochloride
CID 119844341
(2S)-2-amino-3,3-dimethyl-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 61148077
(3-aminocyclopentyl)-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methanone;dihydrochloride
CID 119844355
2-amino-3,3-dimethyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one
CID 76894907
4-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120674391
2-(4-aminophenyl)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119844349

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride (CID 119844383) is (2S)-2-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride is CC(C)(C)[C@H](N)C(=O)N1CCN(c2ncc(Cl)cc2Cl)CC1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride?
The InChIKey is PYXMKPZYCJHTMY-CURYUGHLSA-N. The full InChI is InChI=1S/C15H22Cl2N4O.2ClH/c1-15(2,3)12(18)14(22)21-6-4-20(5-7-21)13-11(17)8-10(16)9-19-13;;/h8-9,12H,4-7,18H2,1-3H3;2*1H/t12-;;/m1../s1.
What are the key properties of (2S)-2-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride?
(2S)-2-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride has a molecular weight of 418.20 g/mol, XLogP of 3.25, 2 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-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride is sourced from PubChem (CID 119844383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).