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

C19H38Cl2N4O2 — CID 119836715

IUPAC(2S)-2-amino-1-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
SMILESCC1CC(C)CN(C(=O)CN2CCN(C(=O)[C@@H](N)C(C)(C)C)CC2)C1.Cl.Cl
InChIInChI=1S/C19H36N4O2.2ClH/c1-14-10-15(2)12-23(11-14)16(24)13-21-6-8-22(9-7-21)18(25)17(20)19(3,4)5;;/h14-15,17H,6-13,20H2,1-5H3;2*1H/t14?,15?,17-;;/m1../s1
InChIKeySIRMNFDLCLCIKN-LVBILTLZSA-N
MW425.45 g/mol
LogP1.85
Rot. Bonds3

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

(2S)-2-amino-1-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride (PubChem CID 119836715) has the molecular formula C19H38Cl2N4O2 and a molecular weight of 425.45 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
PubChem CID119836715
Molecular FormulaC19H38Cl2N4O2
Molecular Weight425.45 g/mol
Exact Mass424.24
IUPAC Name(2S)-2-amino-1-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
SMILESCC1CC(C)CN(C(=O)CN2CCN(C(=O)[C@@H](N)C(C)(C)C)CC2)C1.Cl.Cl
InChIInChI=1S/C19H36N4O2.2ClH/c1-14-10-15(2)12-23(11-14)16(24)13-21-6-8-22(9-7-21)18(25)17(20)19(3,4)5;;/h14-15,17H,6-13,20H2,1-5H3;2*1H/t14?,15?,17-;;/m1../s1
InChIKeySIRMNFDLCLCIKN-LVBILTLZSA-N
XLogP1.85
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-1-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride
CID 119836743
2-amino-1-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 119836690
2-[4-[(2R)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]acetic acid
CID 113353402
2-[4-[(2R)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 103929106
(2S)-2-amino-3,3-dimethyl-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride
CID 119675086
2-[4-(2-amino-3,3-dimethylbutanoyl)piperazin-1-yl]-N-methylacetamide
CID 76895214
2-(cyclopropylmethylamino)-1-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone;dihydrochloride
CID 119836717
2-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-N-propylacetamide
CID 61165020
7-amino-1-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]heptan-1-one
CID 119836686
2-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-N-cyclohexylacetamide
CID 119876865
3-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]propanoic acid
CID 61160075
(2R)-2-amino-3,3-dimethyl-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one
CID 113353381

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-1-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride (CID 119836715) is (2S)-2-amino-1-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-1-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride is CC1CC(C)CN(C(=O)CN2CCN(C(=O)[C@@H](N)C(C)(C)C)CC2)C1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-1-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride?
The InChIKey is SIRMNFDLCLCIKN-LVBILTLZSA-N. The full InChI is InChI=1S/C19H36N4O2.2ClH/c1-14-10-15(2)12-23(11-14)16(24)13-21-6-8-22(9-7-21)18(25)17(20)19(3,4)5;;/h14-15,17H,6-13,20H2,1-5H3;2*1H/t14?,15?,17-;;/m1../s1.
What are the key properties of (2S)-2-amino-1-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride?
(2S)-2-amino-1-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride has a molecular weight of 425.45 g/mol, XLogP of 1.85, 3 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-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride is sourced from PubChem (CID 119836715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).