(2S)-2-amino-1-[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride

C15H33Cl2N3O2 — CID 119880197

IUPAC(2S)-2-amino-1-[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
SMILESCCC1CN(C(=O)[C@@H](N)C(C)(C)C)CCN1CC(C)O.Cl.Cl
InChIInChI=1S/C15H31N3O2.2ClH/c1-6-12-10-18(8-7-17(12)9-11(2)19)14(20)13(16)15(3,4)5;;/h11-13,19H,6-10,16H2,1-5H3;2*1H/t11?,12?,13-;;/m1../s1
InChIKeyOVBHPCXEHJDZPY-TWBWQIQPSA-N
MW358.35 g/mol
LogP1.51
Rot. Bonds4

About (2S)-2-amino-1-[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride

(2S)-2-amino-1-[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride (PubChem CID 119880197) has the molecular formula C15H33Cl2N3O2 and a molecular weight of 358.35 g/mol. Its IUPAC name is (2S)-2-amino-1-[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
PubChem CID119880197
Molecular FormulaC15H33Cl2N3O2
Molecular Weight358.35 g/mol
Exact Mass357.19
IUPAC Name(2S)-2-amino-1-[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
SMILESCCC1CN(C(=O)[C@@H](N)C(C)(C)C)CCN1CC(C)O.Cl.Cl
InChIInChI=1S/C15H31N3O2.2ClH/c1-6-12-10-18(8-7-17(12)9-11(2)19)14(20)13(16)15(3,4)5;;/h11-13,19H,6-10,16H2,1-5H3;2*1H/t11?,12?,13-;;/m1../s1
InChIKeyOVBHPCXEHJDZPY-TWBWQIQPSA-N
XLogP1.51
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-1-[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride (CID 119880197) is (2S)-2-amino-1-[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-1-[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride is CCC1CN(C(=O)[C@@H](N)C(C)(C)C)CCN1CC(C)O.Cl.Cl.
What is the InChIKey of (2S)-2-amino-1-[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride?
The InChIKey is OVBHPCXEHJDZPY-TWBWQIQPSA-N. The full InChI is InChI=1S/C15H31N3O2.2ClH/c1-6-12-10-18(8-7-17(12)9-11(2)19)14(20)13(16)15(3,4)5;;/h11-13,19H,6-10,16H2,1-5H3;2*1H/t11?,12?,13-;;/m1../s1.
What are the key properties of (2S)-2-amino-1-[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride?
(2S)-2-amino-1-[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride has a molecular weight of 358.35 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride is sourced from PubChem (CID 119880197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).