[5-chloro-2-(2-methoxyethoxy)phenyl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone

C17H25ClN2O3 — CID 124686339

IUPAC[5-chloro-2-(2-methoxyethoxy)phenyl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone
SMILESCNC[C@@H]1CCCN(C(=O)c2cc(Cl)ccc2OCCOC)C1
InChIInChI=1S/C17H25ClN2O3/c1-19-11-13-4-3-7-20(12-13)17(21)15-10-14(18)5-6-16(15)23-9-8-22-2/h5-6,10,13,19H,3-4,7-9,11-12H2,1-2H3/t13-/m0/s1
InChIKeyLDQXPMLCFVCVGL-ZDUSSCGKSA-N
MW340.85 g/mol
LogP2.44
Rot. Bonds7

About [5-chloro-2-(2-methoxyethoxy)phenyl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone

[5-chloro-2-(2-methoxyethoxy)phenyl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone (PubChem CID 124686339) has the molecular formula C17H25ClN2O3 and a molecular weight of 340.85 g/mol. Its IUPAC name is [5-chloro-2-(2-methoxyethoxy)phenyl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-chloro-2-(2-methoxyethoxy)phenyl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone
PubChem CID124686339
Molecular FormulaC17H25ClN2O3
Molecular Weight340.85 g/mol
Exact Mass340.16
IUPAC Name[5-chloro-2-(2-methoxyethoxy)phenyl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone
SMILESCNC[C@@H]1CCCN(C(=O)c2cc(Cl)ccc2OCCOC)C1
InChIInChI=1S/C17H25ClN2O3/c1-19-11-13-4-3-7-20(12-13)17(21)15-10-14(18)5-6-16(15)23-9-8-22-2/h5-6,10,13,19H,3-4,7-9,11-12H2,1-2H3/t13-/m0/s1
InChIKeyLDQXPMLCFVCVGL-ZDUSSCGKSA-N
XLogP2.44
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 52.44
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

(3S)-1-[5-chloro-2-(2-methoxyethoxy)benzoyl]piperidine-3-carboxylic acid
CID 120684515
(4-chloro-2-hydroxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61204723
(4-chloro-2-fluorophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119395341
(5-chloro-2-cyclopentyloxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119541982
(5-chloro-2-propan-2-yloxyphenyl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124612547
(5-chloro-2-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61204730
(4-chloro-2-methoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63263315
(5-fluoro-2-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119398683
1-(5-chloro-2-propoxybenzoyl)-N-methylpiperidine-3-carboxamide
CID 71977674
[4-(2-methoxyethoxy)phenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119396826
[5-chloro-2-(ethylamino)phenyl]-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103529941
2-(2,5-dichlorophenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone
CID 119394834

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(2-methoxyethoxy)phenyl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone?
The IUPAC name of [5-chloro-2-(2-methoxyethoxy)phenyl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone (CID 124686339) is [5-chloro-2-(2-methoxyethoxy)phenyl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [5-chloro-2-(2-methoxyethoxy)phenyl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone?
The canonical SMILES for [5-chloro-2-(2-methoxyethoxy)phenyl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone is CNC[C@@H]1CCCN(C(=O)c2cc(Cl)ccc2OCCOC)C1.
What is the InChIKey of [5-chloro-2-(2-methoxyethoxy)phenyl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone?
The InChIKey is LDQXPMLCFVCVGL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25ClN2O3/c1-19-11-13-4-3-7-20(12-13)17(21)15-10-14(18)5-6-16(15)23-9-8-22-2/h5-6,10,13,19H,3-4,7-9,11-12H2,1-2H3/t13-/m0/s1.
What are the key properties of [5-chloro-2-(2-methoxyethoxy)phenyl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone?
[5-chloro-2-(2-methoxyethoxy)phenyl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone has a molecular weight of 340.85 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-(2-methoxyethoxy)phenyl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 124686339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).