(6-amino-2-pyridinyl)-(1-methylpiperidin-4-yl)methanone;dihydrate;dihydrochloride

C12H23Cl2N3O3 — CID 163210129

IUPAC(6-amino-2-pyridinyl)-(1-methylpiperidin-4-yl)methanone;dihydrate;dihydrochloride
SMILESCN1CCC(C(=O)c2cccc(N)n2)CC1.Cl.Cl.O.O
InChIInChI=1S/C12H17N3O.2ClH.2H2O/c1-15-7-5-9(6-8-15)12(16)10-3-2-4-11(13)14-10;;;;/h2-4,9H,5-8H2,1H3,(H2,13,14);2*1H;2*1H2
InChIKeyLZCIRQVUGHMYAI-UHFFFAOYSA-N
MW328.24 g/mol
LogP0.38
Rot. Bonds2

About (6-amino-2-pyridinyl)-(1-methylpiperidin-4-yl)methanone;dihydrate;dihydrochloride

(6-amino-2-pyridinyl)-(1-methylpiperidin-4-yl)methanone;dihydrate;dihydrochloride (PubChem CID 163210129) has the molecular formula C12H23Cl2N3O3 and a molecular weight of 328.24 g/mol. Its IUPAC name is (6-amino-2-pyridinyl)-(1-methylpiperidin-4-yl)methanone;dihydrate;dihydrochloride.

Molecular Properties

Compound Name(6-amino-2-pyridinyl)-(1-methylpiperidin-4-yl)methanone;dihydrate;dihydrochloride
PubChem CID163210129
Molecular FormulaC12H23Cl2N3O3
Molecular Weight328.24 g/mol
Exact Mass327.11
IUPAC Name(6-amino-2-pyridinyl)-(1-methylpiperidin-4-yl)methanone;dihydrate;dihydrochloride
SMILESCN1CCC(C(=O)c2cccc(N)n2)CC1.Cl.Cl.O.O
InChIInChI=1S/C12H17N3O.2ClH.2H2O/c1-15-7-5-9(6-8-15)12(16)10-3-2-4-11(13)14-10;;;;/h2-4,9H,5-8H2,1H3,(H2,13,14);2*1H;2*1H2
InChIKeyLZCIRQVUGHMYAI-UHFFFAOYSA-N
XLogP0.38
TPSA122.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-amino-2-pyridinyl)-(1-methylpiperidin-4-yl)methanone;dihydrate;dihydrochloride?
The IUPAC name of (6-amino-2-pyridinyl)-(1-methylpiperidin-4-yl)methanone;dihydrate;dihydrochloride (CID 163210129) is (6-amino-2-pyridinyl)-(1-methylpiperidin-4-yl)methanone;dihydrate;dihydrochloride.
What is the SMILES notation for (6-amino-2-pyridinyl)-(1-methylpiperidin-4-yl)methanone;dihydrate;dihydrochloride?
The canonical SMILES for (6-amino-2-pyridinyl)-(1-methylpiperidin-4-yl)methanone;dihydrate;dihydrochloride is CN1CCC(C(=O)c2cccc(N)n2)CC1.Cl.Cl.O.O.
What is the InChIKey of (6-amino-2-pyridinyl)-(1-methylpiperidin-4-yl)methanone;dihydrate;dihydrochloride?
The InChIKey is LZCIRQVUGHMYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O.2ClH.2H2O/c1-15-7-5-9(6-8-15)12(16)10-3-2-4-11(13)14-10;;;;/h2-4,9H,5-8H2,1H3,(H2,13,14);2*1H;2*1H2.
What are the key properties of (6-amino-2-pyridinyl)-(1-methylpiperidin-4-yl)methanone;dihydrate;dihydrochloride?
(6-amino-2-pyridinyl)-(1-methylpiperidin-4-yl)methanone;dihydrate;dihydrochloride has a molecular weight of 328.24 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-2-pyridinyl)-(1-methylpiperidin-4-yl)methanone;dihydrate;dihydrochloride is sourced from PubChem (CID 163210129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).