[3-(2-chloroethyl)piperidin-1-yl]-(2-ethoxyphenyl)methanone

C16H22ClNO2 — CID 63395748

IUPAC[3-(2-chloroethyl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
SMILESCCOc1ccccc1C(=O)N1CCCC(CCCl)C1
InChIInChI=1S/C16H22ClNO2/c1-2-20-15-8-4-3-7-14(15)16(19)18-11-5-6-13(12-18)9-10-17/h3-4,7-8,13H,2,5-6,9-12H2,1H3
InChIKeyOOMHUQZBOZRKAP-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.57
Rot. Bonds5

About [3-(2-chloroethyl)piperidin-1-yl]-(2-ethoxyphenyl)methanone

[3-(2-chloroethyl)piperidin-1-yl]-(2-ethoxyphenyl)methanone (PubChem CID 63395748) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is [3-(2-chloroethyl)piperidin-1-yl]-(2-ethoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(2-chloroethyl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
PubChem CID63395748
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name[3-(2-chloroethyl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
SMILESCCOc1ccccc1C(=O)N1CCCC(CCCl)C1
InChIInChI=1S/C16H22ClNO2/c1-2-20-15-8-4-3-7-14(15)16(19)18-11-5-6-13(12-18)9-10-17/h3-4,7-8,13H,2,5-6,9-12H2,1H3
InChIKeyOOMHUQZBOZRKAP-UHFFFAOYSA-N
XLogP3.57
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 ≤ 53.57
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

3-[(3R)-1-[2-(cyclopropylmethoxy)benzoyl]piperidin-3-yl]propanoic acid
CID 129415483
methyl 1-(2-ethoxybenzoyl)piperidine-3-carboxylate
CID 78919045
1-(2-ethoxybenzoyl)-N'-hydroxypiperidine-3-carboximidamide
CID 77041537
[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-(2-ethoxyphenyl)methanone
CID 121022721
3-[1-[2-[(2-ethoxybenzoyl)amino]acetyl]piperidin-3-yl]propanoic acid
CID 120536602
(2-chlorophenyl)-[3-(ethoxymethyl)piperidin-1-yl]methanone
CID 110602773
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-(2-ethoxyphenoxy)phenyl]methanone
CID 124611885
[3-(hydroxymethyl)piperidin-1-yl]-[2-[(2-methylphenyl)methoxy]phenyl]methanone
CID 110886796
[4-(2-chlorophenyl)piperazin-1-yl]-(2-ethoxyphenyl)methanone
CID 27535905
1-[4-(2-ethoxybenzoyl)piperazin-1-yl]ethanone
CID 78795110
[(3S)-3-aminopiperidin-1-yl]-(2-methoxyphenyl)methanone
CID 129366272
furan-3-yl-[3-[[2-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]methanone
CID 163339996

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloroethyl)piperidin-1-yl]-(2-ethoxyphenyl)methanone?
The IUPAC name of [3-(2-chloroethyl)piperidin-1-yl]-(2-ethoxyphenyl)methanone (CID 63395748) is [3-(2-chloroethyl)piperidin-1-yl]-(2-ethoxyphenyl)methanone.
What is the SMILES notation for [3-(2-chloroethyl)piperidin-1-yl]-(2-ethoxyphenyl)methanone?
The canonical SMILES for [3-(2-chloroethyl)piperidin-1-yl]-(2-ethoxyphenyl)methanone is CCOc1ccccc1C(=O)N1CCCC(CCCl)C1.
What is the InChIKey of [3-(2-chloroethyl)piperidin-1-yl]-(2-ethoxyphenyl)methanone?
The InChIKey is OOMHUQZBOZRKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-2-20-15-8-4-3-7-14(15)16(19)18-11-5-6-13(12-18)9-10-17/h3-4,7-8,13H,2,5-6,9-12H2,1H3.
What are the key properties of [3-(2-chloroethyl)piperidin-1-yl]-(2-ethoxyphenyl)methanone?
[3-(2-chloroethyl)piperidin-1-yl]-(2-ethoxyphenyl)methanone has a molecular weight of 295.81 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloroethyl)piperidin-1-yl]-(2-ethoxyphenyl)methanone is sourced from PubChem (CID 63395748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).