bis[1-(dichloromethyl)piperidin-4-yl]methanone

C13H20Cl4N2O — CID 174924603

IUPACbis[1-(dichloromethyl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(C(Cl)Cl)CC1)C1CCN(C(Cl)Cl)CC1
InChIInChI=1S/C13H20Cl4N2O/c14-12(15)18-5-1-9(2-6-18)11(20)10-3-7-19(8-4-10)13(16)17/h9-10,12-13H,1-8H2
InChIKeyYIFRUYOTESTYPE-UHFFFAOYSA-N
MW362.13 g/mol
LogP3.50
Rot. Bonds4

About bis[1-(dichloromethyl)piperidin-4-yl]methanone

bis[1-(dichloromethyl)piperidin-4-yl]methanone (PubChem CID 174924603) has the molecular formula C13H20Cl4N2O and a molecular weight of 362.13 g/mol. Its IUPAC name is bis[1-(dichloromethyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Namebis[1-(dichloromethyl)piperidin-4-yl]methanone
PubChem CID174924603
Molecular FormulaC13H20Cl4N2O
Molecular Weight362.13 g/mol
Exact Mass360.03
IUPAC Namebis[1-(dichloromethyl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(C(Cl)Cl)CC1)C1CCN(C(Cl)Cl)CC1
InChIInChI=1S/C13H20Cl4N2O/c14-12(15)18-5-1-9(2-6-18)11(20)10-3-7-19(8-4-10)13(16)17/h9-10,12-13H,1-8H2
InChIKeyYIFRUYOTESTYPE-UHFFFAOYSA-N
XLogP3.50
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.13
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cyclopropyl-(1-propan-2-ylpyrrolidin-3-yl)methanone
CID 58803042
ethane;1-(1-propan-2-ylpiperidin-4-yl)ethanone
CID 177135939
cycloheptyl-(1-methylpiperidin-4-yl)methanone
CID 144802313
cyclopropyl-[1-(1-phenylethyl)pyrrolidin-3-yl]methanone
CID 22633923
di(cyclobutyl)methanone;trihydrochloride
CID 174768211
2-chloro-1-(1-methylpiperidin-4-yl)propan-1-one
CID 116863811
1-(1-methoxybutan-2-yl)pyrrolidine-3-carboxylic acid
CID 65066414
1-(1-cyclopentylethyl)pyrrolidine-3-carboxylic acid
CID 65066559
2-(4-carbamoylpiperidin-1-yl)-3-methylbutanoyl chloride
CID 82041829
1-(1-methoxy-2-oxopropyl)piperidine-4-carboxamide
CID 57205109
methyl 1-(1-cyanoethyl)piperidine-4-carboxylate
CID 60644934
1-butan-2-ylpiperidine-4-carboxylic acid
CID 43441619

Frequently Asked Questions

What is the IUPAC name of bis[1-(dichloromethyl)piperidin-4-yl]methanone?
The IUPAC name of bis[1-(dichloromethyl)piperidin-4-yl]methanone (CID 174924603) is bis[1-(dichloromethyl)piperidin-4-yl]methanone.
What is the SMILES notation for bis[1-(dichloromethyl)piperidin-4-yl]methanone?
The canonical SMILES for bis[1-(dichloromethyl)piperidin-4-yl]methanone is O=C(C1CCN(C(Cl)Cl)CC1)C1CCN(C(Cl)Cl)CC1.
What is the InChIKey of bis[1-(dichloromethyl)piperidin-4-yl]methanone?
The InChIKey is YIFRUYOTESTYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20Cl4N2O/c14-12(15)18-5-1-9(2-6-18)11(20)10-3-7-19(8-4-10)13(16)17/h9-10,12-13H,1-8H2.
What are the key properties of bis[1-(dichloromethyl)piperidin-4-yl]methanone?
bis[1-(dichloromethyl)piperidin-4-yl]methanone has a molecular weight of 362.13 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(dichloromethyl)piperidin-4-yl]methanone is sourced from PubChem (CID 174924603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).