4-(2-chlorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one

C17H25ClN2O2 — CID 124685926

IUPAC4-(2-chlorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one
SMILESCNC[C@@H]1CCCN(C(=O)CCCOc2ccccc2Cl)C1
InChIInChI=1S/C17H25ClN2O2/c1-19-12-14-6-4-10-20(13-14)17(21)9-5-11-22-16-8-3-2-7-15(16)18/h2-3,7-8,14,19H,4-6,9-13H2,1H3/t14-/m0/s1
InChIKeyMTACPBLDKHIACD-AWEZNQCLSA-N
MW324.85 g/mol
LogP2.96
Rot. Bonds7

About 4-(2-chlorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one

4-(2-chlorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one (PubChem CID 124685926) has the molecular formula C17H25ClN2O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is 4-(2-chlorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2-chlorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one
PubChem CID124685926
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC Name4-(2-chlorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one
SMILESCNC[C@@H]1CCCN(C(=O)CCCOc2ccccc2Cl)C1
InChIInChI=1S/C17H25ClN2O2/c1-19-12-14-6-4-10-20(13-14)17(21)9-5-11-22-16-8-3-2-7-15(16)18/h2-3,7-8,14,19H,4-6,9-13H2,1H3/t14-/m0/s1
InChIKeyMTACPBLDKHIACD-AWEZNQCLSA-N
XLogP2.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2-chlorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,3-dichlorophenoxy)-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one
CID 124594630
3-(2-chlorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119539606
1-[3-(methylaminomethyl)piperidin-1-yl]-4-phenoxybutan-1-one
CID 119394761
1-[3-(methylaminomethyl)piperidin-1-yl]-3-(2-phenylphenoxy)propan-1-one;hydrochloride
CID 119397554
4-(4-methoxyphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119394876
2-(2-chlorophenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119396508
3-(2-chloro-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 124612980
2-(2,5-dichlorophenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone
CID 119394834
4-(3,4-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one
CID 119397212
(2-chloro-6-methoxyphenyl)-[(3R)-3-(methylaminomethyl)piperidin-1-yl]methanone
CID 124688075
4-(2-chlorophenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butan-1-one
CID 110023487
3-(4-fluorophenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119395905

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one?
The IUPAC name of 4-(2-chlorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one (CID 124685926) is 4-(2-chlorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(2-chlorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-(2-chlorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one is CNC[C@@H]1CCCN(C(=O)CCCOc2ccccc2Cl)C1.
What is the InChIKey of 4-(2-chlorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one?
The InChIKey is MTACPBLDKHIACD-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25ClN2O2/c1-19-12-14-6-4-10-20(13-14)17(21)9-5-11-22-16-8-3-2-7-15(16)18/h2-3,7-8,14,19H,4-6,9-13H2,1H3/t14-/m0/s1.
What are the key properties of 4-(2-chlorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one?
4-(2-chlorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one has a molecular weight of 324.85 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 124685926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).