4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)piperidine-1-carbonyl chloride;hydrochloride

C11H20Cl2N2O — CID 131667429

IUPAC4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)piperidine-1-carbonyl chloride;hydrochloride
SMILESCl.[2H]C1([2H])N(C2CCN(C(=O)Cl)CC2)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C11H19ClN2O.ClH/c12-11(15)14-8-4-10(5-9-14)13-6-2-1-3-7-13;/h10H,1-9H2;1H/i1D2,2D2,3D2,6D2,7D2;
InChIKeyVBXXNCHZAMNCBX-DEIQIEEISA-N
MW277.26 g/mol
LogP2.72
Rot. Bonds1

About 4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)piperidine-1-carbonyl chloride;hydrochloride

4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)piperidine-1-carbonyl chloride;hydrochloride (PubChem CID 131667429) has the molecular formula C11H20Cl2N2O and a molecular weight of 277.26 g/mol. Its IUPAC name is 4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)piperidine-1-carbonyl chloride;hydrochloride.

Molecular Properties

Compound Name4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)piperidine-1-carbonyl chloride;hydrochloride
PubChem CID131667429
Molecular FormulaC11H20Cl2N2O
Molecular Weight277.26 g/mol
Exact Mass276.16
IUPAC Name4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)piperidine-1-carbonyl chloride;hydrochloride
SMILESCl.[2H]C1([2H])N(C2CCN(C(=O)Cl)CC2)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C11H19ClN2O.ClH/c12-11(15)14-8-4-10(5-9-14)13-6-2-1-3-7-13;/h10H,1-9H2;1H/i1D2,2D2,3D2,6D2,7D2;
InChIKeyVBXXNCHZAMNCBX-DEIQIEEISA-N
XLogP2.72
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4-Piperidinopiperidine-1-carbonyl chloride
CID 9813375
1,4'-Bipiperidine-1'-carbaldehyde
CID 17953099
1-Chlorocarbonyl-4-piperidinopiperidine hydrochloride
CID 11637553
4-(Dipropylamino)piperidine-1-carbonyl chloride
CID 15700341
4-(Dibutylamino)piperidine-1-carbonyl chloride
CID 15700342
4-(Diethylamino)piperidine-1-carbonyl chloride
CID 15700362
4-(Dimethylamino)piperidine-1-carbonyl chloride
CID 21715901
N-methyl-N-(1-methylpiperidin-4-yl)carbamoyl chloride
CID 79001544
1-Piperidin-4-ylpiperidin-1-ium-1-carbonyl chloride
CID 87347984
1-Piperidin-4-ylpiperidin-1-ium-1-carbonyl chloride;hydrochloride
CID 87771159
1-Piperidin-1-ylpiperidin-1-ium-1-carbonyl chloride;hydrochloride
CID 87858639
N-methyl-N-(1-methylpiperidin-4-yl)carbamoyl chloride hydrochloride
CID 91647713

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)piperidine-1-carbonyl chloride;hydrochloride?
The IUPAC name of 4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)piperidine-1-carbonyl chloride;hydrochloride (CID 131667429) is 4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)piperidine-1-carbonyl chloride;hydrochloride.
What is the SMILES notation for 4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)piperidine-1-carbonyl chloride;hydrochloride?
The canonical SMILES for 4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)piperidine-1-carbonyl chloride;hydrochloride is Cl.[2H]C1([2H])N(C2CCN(C(=O)Cl)CC2)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)piperidine-1-carbonyl chloride;hydrochloride?
The InChIKey is VBXXNCHZAMNCBX-DEIQIEEISA-N. The full InChI is InChI=1S/C11H19ClN2O.ClH/c12-11(15)14-8-4-10(5-9-14)13-6-2-1-3-7-13;/h10H,1-9H2;1H/i1D2,2D2,3D2,6D2,7D2;.
What are the key properties of 4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)piperidine-1-carbonyl chloride;hydrochloride?
4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)piperidine-1-carbonyl chloride;hydrochloride has a molecular weight of 277.26 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)piperidine-1-carbonyl chloride;hydrochloride is sourced from PubChem (CID 131667429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).