1-[4-(chloromethyl)piperidin-1-yl]-2-ethoxyethanone

C10H18ClNO2 — CID 63397851

IUPAC1-[4-(chloromethyl)piperidin-1-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1CCC(CCl)CC1
InChIInChI=1S/C10H18ClNO2/c1-2-14-8-10(13)12-5-3-9(7-11)4-6-12/h9H,2-8H2,1H3
InChIKeyONGZLLLLMDDNBG-UHFFFAOYSA-N
MW219.71 g/mol
LogP1.50
Rot. Bonds4

About 1-[4-(chloromethyl)piperidin-1-yl]-2-ethoxyethanone

1-[4-(chloromethyl)piperidin-1-yl]-2-ethoxyethanone (PubChem CID 63397851) has the molecular formula C10H18ClNO2 and a molecular weight of 219.71 g/mol. Its IUPAC name is 1-[4-(chloromethyl)piperidin-1-yl]-2-ethoxyethanone.

Molecular Properties

Compound Name1-[4-(chloromethyl)piperidin-1-yl]-2-ethoxyethanone
PubChem CID63397851
Molecular FormulaC10H18ClNO2
Molecular Weight219.71 g/mol
Exact Mass219.10
IUPAC Name1-[4-(chloromethyl)piperidin-1-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1CCC(CCl)CC1
InChIInChI=1S/C10H18ClNO2/c1-2-14-8-10(13)12-5-3-9(7-11)4-6-12/h9H,2-8H2,1H3
InChIKeyONGZLLLLMDDNBG-UHFFFAOYSA-N
XLogP1.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.71
LogP ≤ 51.50
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 1-[4-(chloromethyl)piperidin-1-yl]-2-ethoxyethanone?
The IUPAC name of 1-[4-(chloromethyl)piperidin-1-yl]-2-ethoxyethanone (CID 63397851) is 1-[4-(chloromethyl)piperidin-1-yl]-2-ethoxyethanone.
What is the SMILES notation for 1-[4-(chloromethyl)piperidin-1-yl]-2-ethoxyethanone?
The canonical SMILES for 1-[4-(chloromethyl)piperidin-1-yl]-2-ethoxyethanone is CCOCC(=O)N1CCC(CCl)CC1.
What is the InChIKey of 1-[4-(chloromethyl)piperidin-1-yl]-2-ethoxyethanone?
The InChIKey is ONGZLLLLMDDNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNO2/c1-2-14-8-10(13)12-5-3-9(7-11)4-6-12/h9H,2-8H2,1H3.
What are the key properties of 1-[4-(chloromethyl)piperidin-1-yl]-2-ethoxyethanone?
1-[4-(chloromethyl)piperidin-1-yl]-2-ethoxyethanone has a molecular weight of 219.71 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)piperidin-1-yl]-2-ethoxyethanone is sourced from PubChem (CID 63397851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).