2-(3,4-dichlorophenyl)-1-[(3R,5S)-3-(hydroxymethyl)-5-(2-methoxyethoxy)piperidin-1-yl]ethanone

C17H23Cl2NO4 — CID 100680321

IUPAC2-(3,4-dichlorophenyl)-1-[(3R,5S)-3-(hydroxymethyl)-5-(2-methoxyethoxy)piperidin-1-yl]ethanone
SMILESCOCCO[C@H]1C[C@@H](CO)CN(C(=O)Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C17H23Cl2NO4/c1-23-4-5-24-14-6-13(11-21)9-20(10-14)17(22)8-12-2-3-15(18)16(19)7-12/h2-3,7,13-14,21H,4-6,8-11H2,1H3/t13-,14+/m1/s1
InChIKeyQNPCTFSQDSVJDN-KGLIPLIRSA-N
MW376.28 g/mol
LogP2.41
Rot. Bonds7

About 2-(3,4-dichlorophenyl)-1-[(3R,5S)-3-(hydroxymethyl)-5-(2-methoxyethoxy)piperidin-1-yl]ethanone

2-(3,4-dichlorophenyl)-1-[(3R,5S)-3-(hydroxymethyl)-5-(2-methoxyethoxy)piperidin-1-yl]ethanone (PubChem CID 100680321) has the molecular formula C17H23Cl2NO4 and a molecular weight of 376.28 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[(3R,5S)-3-(hydroxymethyl)-5-(2-methoxyethoxy)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[(3R,5S)-3-(hydroxymethyl)-5-(2-methoxyethoxy)piperidin-1-yl]ethanone
PubChem CID100680321
Molecular FormulaC17H23Cl2NO4
Molecular Weight376.28 g/mol
Exact Mass375.10
IUPAC Name2-(3,4-dichlorophenyl)-1-[(3R,5S)-3-(hydroxymethyl)-5-(2-methoxyethoxy)piperidin-1-yl]ethanone
SMILESCOCCO[C@H]1C[C@@H](CO)CN(C(=O)Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C17H23Cl2NO4/c1-23-4-5-24-14-6-13(11-21)9-20(10-14)17(22)8-12-2-3-15(18)16(19)7-12/h2-3,7,13-14,21H,4-6,8-11H2,1H3/t13-,14+/m1/s1
InChIKeyQNPCTFSQDSVJDN-KGLIPLIRSA-N
XLogP2.41
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromophenyl)-1-[3-(2-methoxyethoxy)azetidin-1-yl]ethanone
CID 71979960
2-(3,4-dichlorophenyl)-1-(3-ethoxypiperidin-1-yl)ethanone
CID 47735745
2-(3,4-dichlorophenyl)-1-[(1S,5R,6S)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]ethanone
CID 137340988
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 55146937
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 95365649
1-(4-acetylpiperazin-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 112763003
2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone
CID 10422618
(2,5-dichlorophenyl)-[3-(2-methoxyethoxy)azetidin-1-yl]methanone
CID 71979962
2-(3,4-dichlorophenyl)-1-[(3R,5S)-3,5-dimethyl-1,4-diazepan-1-yl]ethanone
CID 143445652
1-(3,4-dichlorophenyl)-4-methoxybutan-2-one
CID 62619888
1-(azepan-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 60629303
2-(3,4-dichlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119562541

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[(3R,5S)-3-(hydroxymethyl)-5-(2-methoxyethoxy)piperidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[(3R,5S)-3-(hydroxymethyl)-5-(2-methoxyethoxy)piperidin-1-yl]ethanone (CID 100680321) is 2-(3,4-dichlorophenyl)-1-[(3R,5S)-3-(hydroxymethyl)-5-(2-methoxyethoxy)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[(3R,5S)-3-(hydroxymethyl)-5-(2-methoxyethoxy)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[(3R,5S)-3-(hydroxymethyl)-5-(2-methoxyethoxy)piperidin-1-yl]ethanone is COCCO[C@H]1C[C@@H](CO)CN(C(=O)Cc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[(3R,5S)-3-(hydroxymethyl)-5-(2-methoxyethoxy)piperidin-1-yl]ethanone?
The InChIKey is QNPCTFSQDSVJDN-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H23Cl2NO4/c1-23-4-5-24-14-6-13(11-21)9-20(10-14)17(22)8-12-2-3-15(18)16(19)7-12/h2-3,7,13-14,21H,4-6,8-11H2,1H3/t13-,14+/m1/s1.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[(3R,5S)-3-(hydroxymethyl)-5-(2-methoxyethoxy)piperidin-1-yl]ethanone?
2-(3,4-dichlorophenyl)-1-[(3R,5S)-3-(hydroxymethyl)-5-(2-methoxyethoxy)piperidin-1-yl]ethanone has a molecular weight of 376.28 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-[(3R,5S)-3-(hydroxymethyl)-5-(2-methoxyethoxy)piperidin-1-yl]ethanone is sourced from PubChem (CID 100680321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).