2-chloro-N-[[(3R)-1-methylpiperidin-3-yl]methyl]-N-propan-2-ylacetamide

C12H23ClN2O — CID 96553344

IUPAC2-chloro-N-[[(3R)-1-methylpiperidin-3-yl]methyl]-N-propan-2-ylacetamide
SMILESCC(C)N(C[C@@H]1CCCN(C)C1)C(=O)CCl
InChIInChI=1S/C12H23ClN2O/c1-10(2)15(12(16)7-13)9-11-5-4-6-14(3)8-11/h10-11H,4-9H2,1-3H3/t11-/m1/s1
InChIKeyXFOQRXZPNUYVBQ-LLVKDONJSA-N
MW246.78 g/mol
LogP1.80
Rot. Bonds4

About 2-chloro-N-[[(3R)-1-methylpiperidin-3-yl]methyl]-N-propan-2-ylacetamide

2-chloro-N-[[(3R)-1-methylpiperidin-3-yl]methyl]-N-propan-2-ylacetamide (PubChem CID 96553344) has the molecular formula C12H23ClN2O and a molecular weight of 246.78 g/mol. Its IUPAC name is 2-chloro-N-[[(3R)-1-methylpiperidin-3-yl]methyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-chloro-N-[[(3R)-1-methylpiperidin-3-yl]methyl]-N-propan-2-ylacetamide
PubChem CID96553344
Molecular FormulaC12H23ClN2O
Molecular Weight246.78 g/mol
Exact Mass246.15
IUPAC Name2-chloro-N-[[(3R)-1-methylpiperidin-3-yl]methyl]-N-propan-2-ylacetamide
SMILESCC(C)N(C[C@@H]1CCCN(C)C1)C(=O)CCl
InChIInChI=1S/C12H23ClN2O/c1-10(2)15(12(16)7-13)9-11-5-4-6-14(3)8-11/h10-11H,4-9H2,1-3H3/t11-/m1/s1
InChIKeyXFOQRXZPNUYVBQ-LLVKDONJSA-N
XLogP1.80
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.78
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[(3R)-1-methylpiperidin-3-yl]methyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-chloro-N-[[(3R)-1-methylpiperidin-3-yl]methyl]-N-propan-2-ylacetamide (CID 96553344) is 2-chloro-N-[[(3R)-1-methylpiperidin-3-yl]methyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-chloro-N-[[(3R)-1-methylpiperidin-3-yl]methyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-chloro-N-[[(3R)-1-methylpiperidin-3-yl]methyl]-N-propan-2-ylacetamide is CC(C)N(C[C@@H]1CCCN(C)C1)C(=O)CCl.
What is the InChIKey of 2-chloro-N-[[(3R)-1-methylpiperidin-3-yl]methyl]-N-propan-2-ylacetamide?
The InChIKey is XFOQRXZPNUYVBQ-LLVKDONJSA-N. The full InChI is InChI=1S/C12H23ClN2O/c1-10(2)15(12(16)7-13)9-11-5-4-6-14(3)8-11/h10-11H,4-9H2,1-3H3/t11-/m1/s1.
What are the key properties of 2-chloro-N-[[(3R)-1-methylpiperidin-3-yl]methyl]-N-propan-2-ylacetamide?
2-chloro-N-[[(3R)-1-methylpiperidin-3-yl]methyl]-N-propan-2-ylacetamide has a molecular weight of 246.78 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[(3R)-1-methylpiperidin-3-yl]methyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 96553344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).