1-[4-(2-chloroethoxy)piperidin-1-yl]-4-methylpentan-1-one

C13H24ClNO2 — CID 82700911

IUPAC1-[4-(2-chloroethoxy)piperidin-1-yl]-4-methylpentan-1-one
SMILESCC(C)CCC(=O)N1CCC(OCCCl)CC1
InChIInChI=1S/C13H24ClNO2/c1-11(2)3-4-13(16)15-8-5-12(6-9-15)17-10-7-14/h11-12H,3-10H2,1-2H3
InChIKeyJIKSDMLLSMFOTP-UHFFFAOYSA-N
MW261.79 g/mol
LogP2.67
Rot. Bonds6

About 1-[4-(2-chloroethoxy)piperidin-1-yl]-4-methylpentan-1-one

1-[4-(2-chloroethoxy)piperidin-1-yl]-4-methylpentan-1-one (PubChem CID 82700911) has the molecular formula C13H24ClNO2 and a molecular weight of 261.79 g/mol. Its IUPAC name is 1-[4-(2-chloroethoxy)piperidin-1-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name1-[4-(2-chloroethoxy)piperidin-1-yl]-4-methylpentan-1-one
PubChem CID82700911
Molecular FormulaC13H24ClNO2
Molecular Weight261.79 g/mol
Exact Mass261.15
IUPAC Name1-[4-(2-chloroethoxy)piperidin-1-yl]-4-methylpentan-1-one
SMILESCC(C)CCC(=O)N1CCC(OCCCl)CC1
InChIInChI=1S/C13H24ClNO2/c1-11(2)3-4-13(16)15-8-5-12(6-9-15)17-10-7-14/h11-12H,3-10H2,1-2H3
InChIKeyJIKSDMLLSMFOTP-UHFFFAOYSA-N
XLogP2.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.79
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-chloroethoxy)piperidin-1-yl]-4,4-dimethylpentan-1-one
CID 114212917
1-[4-(2-chloroethoxy)piperidin-1-yl]-3,4,4-trimethylpentan-1-one
CID 82701754
4-hydroxy-1-[4-(2-hydroxyethoxy)piperidin-1-yl]pentan-1-one
CID 82693542
1-[4-(2-chloroethoxy)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 82701908
[4-(2-chloroethoxy)piperidin-1-yl]-[1-(2-methylpropyl)cyclopentyl]methanone
CID 82688976
4-amino-1-[4-(2-methylpropoxy)piperidin-1-yl]pentan-1-one;hydrochloride
CID 120561009
4-methyl-1-[4-(methylamino)piperidin-1-yl]pentan-1-one;hydrochloride
CID 119562078
2-(methylamino)-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]ethanone
CID 119789471
5-amino-1-(4-ethoxypiperidin-1-yl)-4-methylpentan-1-one
CID 82010948
3-chloro-1-(4-methoxypiperidin-1-yl)propan-1-one
CID 43373029
1-[4-(ethylaminomethyl)piperidin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 119646474
[4-(2-chloroethoxy)piperidin-1-yl]-(1-methylcyclopentyl)methanone
CID 82701546

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloroethoxy)piperidin-1-yl]-4-methylpentan-1-one?
The IUPAC name of 1-[4-(2-chloroethoxy)piperidin-1-yl]-4-methylpentan-1-one (CID 82700911) is 1-[4-(2-chloroethoxy)piperidin-1-yl]-4-methylpentan-1-one.
What is the SMILES notation for 1-[4-(2-chloroethoxy)piperidin-1-yl]-4-methylpentan-1-one?
The canonical SMILES for 1-[4-(2-chloroethoxy)piperidin-1-yl]-4-methylpentan-1-one is CC(C)CCC(=O)N1CCC(OCCCl)CC1.
What is the InChIKey of 1-[4-(2-chloroethoxy)piperidin-1-yl]-4-methylpentan-1-one?
The InChIKey is JIKSDMLLSMFOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClNO2/c1-11(2)3-4-13(16)15-8-5-12(6-9-15)17-10-7-14/h11-12H,3-10H2,1-2H3.
What are the key properties of 1-[4-(2-chloroethoxy)piperidin-1-yl]-4-methylpentan-1-one?
1-[4-(2-chloroethoxy)piperidin-1-yl]-4-methylpentan-1-one has a molecular weight of 261.79 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloroethoxy)piperidin-1-yl]-4-methylpentan-1-one is sourced from PubChem (CID 82700911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).