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

C15H25Cl3N4O — CID 119848044

IUPAC(2S)-2-amino-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)N1CCN(c2ccc(Cl)cn2)CC1.Cl.Cl
InChIInChI=1S/C15H23ClN4O.2ClH/c1-15(2,3)13(17)14(21)20-8-6-19(7-9-20)12-5-4-11(16)10-18-12;;/h4-5,10,13H,6-9,17H2,1-3H3;2*1H/t13-;;/m1../s1
InChIKeyPKANDKFQDVRLMI-FFXKMJQXSA-N
MW383.75 g/mol
LogP2.60
Rot. Bonds2

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

(2S)-2-amino-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride (PubChem CID 119848044) has the molecular formula C15H25Cl3N4O and a molecular weight of 383.75 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
PubChem CID119848044
Molecular FormulaC15H25Cl3N4O
Molecular Weight383.75 g/mol
Exact Mass382.11
IUPAC Name(2S)-2-amino-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)N1CCN(c2ccc(Cl)cn2)CC1.Cl.Cl
InChIInChI=1S/C15H23ClN4O.2ClH/c1-15(2,3)13(17)14(21)20-8-6-19(7-9-20)12-5-4-11(16)10-18-12;;/h4-5,10,13H,6-9,17H2,1-3H3;2*1H/t13-;;/m1../s1
InChIKeyPKANDKFQDVRLMI-FFXKMJQXSA-N
XLogP2.60
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.75
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

(2R)-2-amino-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 103929235
2-amino-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-methylpropan-1-one;dihydrochloride
CID 119848016
(2S)-2-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
CID 119844383
(2S)-2-amino-3,3-dimethyl-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 61148077
2-amino-3,3-dimethyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one
CID 76894907
4-(5-chloro-2-pyridinyl)-N-[(2R)-2-methoxy-3,3-dimethylbutyl]piperazine-1-carboxamide
CID 95905728
[4-(1-aminoethyl)phenyl]-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methanone
CID 166238468
4-(5-chloro-2-pyridinyl)-N-(2,3-dimethylbutyl)piperazine-1-carboxamide
CID 75464207
2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
CID 75513891
(2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 119747798
(2R)-2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]propanoic acid
CID 94781788
2-amino-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propan-1-one
CID 60945383

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride (CID 119848044) is (2S)-2-amino-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride is CC(C)(C)[C@H](N)C(=O)N1CCN(c2ccc(Cl)cn2)CC1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride?
The InChIKey is PKANDKFQDVRLMI-FFXKMJQXSA-N. The full InChI is InChI=1S/C15H23ClN4O.2ClH/c1-15(2,3)13(17)14(21)20-8-6-19(7-9-20)12-5-4-11(16)10-18-12;;/h4-5,10,13H,6-9,17H2,1-3H3;2*1H/t13-;;/m1../s1.
What are the key properties of (2S)-2-amino-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride?
(2S)-2-amino-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride has a molecular weight of 383.75 g/mol, XLogP of 2.60, 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-(5-chloro-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride is sourced from PubChem (CID 119848044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).