5-chloro-1-(3-propoxypiperidin-1-yl)pentan-1-one

C13H24ClNO2 — CID 61169567

IUPAC5-chloro-1-(3-propoxypiperidin-1-yl)pentan-1-one
SMILESCCCOC1CCCN(C(=O)CCCCCl)C1
InChIInChI=1S/C13H24ClNO2/c1-2-10-17-12-6-5-9-15(11-12)13(16)7-3-4-8-14/h12H,2-11H2,1H3
InChIKeyORRWTHHBHFCPKU-UHFFFAOYSA-N
MW261.79 g/mol
LogP2.81
Rot. Bonds7

About 5-chloro-1-(3-propoxypiperidin-1-yl)pentan-1-one

5-chloro-1-(3-propoxypiperidin-1-yl)pentan-1-one (PubChem CID 61169567) has the molecular formula C13H24ClNO2 and a molecular weight of 261.79 g/mol. Its IUPAC name is 5-chloro-1-(3-propoxypiperidin-1-yl)pentan-1-one.

Molecular Properties

Compound Name5-chloro-1-(3-propoxypiperidin-1-yl)pentan-1-one
PubChem CID61169567
Molecular FormulaC13H24ClNO2
Molecular Weight261.79 g/mol
Exact Mass261.15
IUPAC Name5-chloro-1-(3-propoxypiperidin-1-yl)pentan-1-one
SMILESCCCOC1CCCN(C(=O)CCCCCl)C1
InChIInChI=1S/C13H24ClNO2/c1-2-10-17-12-6-5-9-15(11-12)13(16)7-3-4-8-14/h12H,2-11H2,1H3
InChIKeyORRWTHHBHFCPKU-UHFFFAOYSA-N
XLogP2.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.79
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-(3-ethoxypiperidin-1-yl)butan-1-one
CID 63308584
7-amino-1-(3-ethoxypiperidin-1-yl)heptan-1-one
CID 54990000
2-(butan-2-ylamino)-1-(3-propoxypiperidin-1-yl)ethanone
CID 61170154
2,2-dimethyl-4-oxo-4-(3-propoxypiperidin-1-yl)butanoic acid
CID 65299943
5-chloro-1-(4-methylazepan-1-yl)pentan-1-one
CID 63623010
1-(3-propoxypiperidin-1-yl)-2-pyrrolidin-2-ylethanone
CID 61363713
1-[(3S)-3-propoxypiperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 95186708
N-ethyl-3-propoxypiperidine-1-carboxamide
CID 115595374
(4-methylpiperidin-1-yl)-(3-propoxypiperidin-1-yl)methanone
CID 116654904
2-amino-1-(3-propoxypiperidin-1-yl)butan-1-one
CID 61169570
2-(prop-2-enylamino)-1-(3-propoxypiperidin-1-yl)ethanone
CID 79278895
[4-(chloromethyl)phenyl]-(3-propoxypiperidin-1-yl)methanone
CID 61169758

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(3-propoxypiperidin-1-yl)pentan-1-one?
The IUPAC name of 5-chloro-1-(3-propoxypiperidin-1-yl)pentan-1-one (CID 61169567) is 5-chloro-1-(3-propoxypiperidin-1-yl)pentan-1-one.
What is the SMILES notation for 5-chloro-1-(3-propoxypiperidin-1-yl)pentan-1-one?
The canonical SMILES for 5-chloro-1-(3-propoxypiperidin-1-yl)pentan-1-one is CCCOC1CCCN(C(=O)CCCCCl)C1.
What is the InChIKey of 5-chloro-1-(3-propoxypiperidin-1-yl)pentan-1-one?
The InChIKey is ORRWTHHBHFCPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClNO2/c1-2-10-17-12-6-5-9-15(11-12)13(16)7-3-4-8-14/h12H,2-11H2,1H3.
What are the key properties of 5-chloro-1-(3-propoxypiperidin-1-yl)pentan-1-one?
5-chloro-1-(3-propoxypiperidin-1-yl)pentan-1-one has a molecular weight of 261.79 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(3-propoxypiperidin-1-yl)pentan-1-one is sourced from PubChem (CID 61169567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).