[4-(chloromethyl)phenyl]-(3-propoxypiperidin-1-yl)methanone

C16H22ClNO2 — CID 61169758

IUPAC[4-(chloromethyl)phenyl]-(3-propoxypiperidin-1-yl)methanone
SMILESCCCOC1CCCN(C(=O)c2ccc(CCl)cc2)C1
InChIInChI=1S/C16H22ClNO2/c1-2-10-20-15-4-3-9-18(12-15)16(19)14-7-5-13(11-17)6-8-14/h5-8,15H,2-4,9-12H2,1H3
InChIKeyWITBGQLFADGBEL-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.46
Rot. Bonds5

About [4-(chloromethyl)phenyl]-(3-propoxypiperidin-1-yl)methanone

[4-(chloromethyl)phenyl]-(3-propoxypiperidin-1-yl)methanone (PubChem CID 61169758) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is [4-(chloromethyl)phenyl]-(3-propoxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-(chloromethyl)phenyl]-(3-propoxypiperidin-1-yl)methanone
PubChem CID61169758
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name[4-(chloromethyl)phenyl]-(3-propoxypiperidin-1-yl)methanone
SMILESCCCOC1CCCN(C(=O)c2ccc(CCl)cc2)C1
InChIInChI=1S/C16H22ClNO2/c1-2-10-20-15-4-3-9-18(12-15)16(19)14-7-5-13(11-17)6-8-14/h5-8,15H,2-4,9-12H2,1H3
InChIKeyWITBGQLFADGBEL-UHFFFAOYSA-N
XLogP3.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.46
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

(4-chlorophenyl)-(3-propoxypiperidin-1-yl)methanone
CID 46029094
(4-bromophenyl)-(3-propoxypiperidin-1-yl)methanone
CID 46029100
4-(3-propoxypiperidine-1-carbonyl)benzenecarbothioamide
CID 47827117
5-[4-[(3S)-3-propoxypiperidine-1-carbonyl]phenyl]furan-2-carboxamide
CID 126452673
[4-(chloromethyl)phenyl]-(3-methylpiperidin-1-yl)methanone
CID 43156245
(3,5-diaminophenyl)-(3-propoxypiperidin-1-yl)methanone
CID 61168973
(4-bromo-3-hydroxyphenyl)-(3-propoxypiperidin-1-yl)methanone
CID 103872801
(4-amino-3-methylphenyl)-(3-propoxypiperidin-1-yl)methanone
CID 61170146
[4-(aminomethyl)phenyl]-(3-ethoxypiperidin-1-yl)methanone
CID 54985369
(3-bromo-5-chlorophenyl)-(3-propoxypiperidin-1-yl)methanone
CID 103826766
2-methoxy-1-[4-[4-[(3R)-3-propoxypiperidine-1-carbonyl]phenoxy]piperidin-1-yl]ethanone
CID 42306322
(5-bromothiophen-3-yl)-(3-propoxypiperidin-1-yl)methanone
CID 61171322

Frequently Asked Questions

What is the IUPAC name of [4-(chloromethyl)phenyl]-(3-propoxypiperidin-1-yl)methanone?
The IUPAC name of [4-(chloromethyl)phenyl]-(3-propoxypiperidin-1-yl)methanone (CID 61169758) is [4-(chloromethyl)phenyl]-(3-propoxypiperidin-1-yl)methanone.
What is the SMILES notation for [4-(chloromethyl)phenyl]-(3-propoxypiperidin-1-yl)methanone?
The canonical SMILES for [4-(chloromethyl)phenyl]-(3-propoxypiperidin-1-yl)methanone is CCCOC1CCCN(C(=O)c2ccc(CCl)cc2)C1.
What is the InChIKey of [4-(chloromethyl)phenyl]-(3-propoxypiperidin-1-yl)methanone?
The InChIKey is WITBGQLFADGBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-2-10-20-15-4-3-9-18(12-15)16(19)14-7-5-13(11-17)6-8-14/h5-8,15H,2-4,9-12H2,1H3.
What are the key properties of [4-(chloromethyl)phenyl]-(3-propoxypiperidin-1-yl)methanone?
[4-(chloromethyl)phenyl]-(3-propoxypiperidin-1-yl)methanone has a molecular weight of 295.81 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(chloromethyl)phenyl]-(3-propoxypiperidin-1-yl)methanone is sourced from PubChem (CID 61169758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).