1-[2-[[(2,4-dichlorophenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride

C20H23Cl3N2O3S — CID 75105340

About 1-[2-[[(2,4-dichlorophenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride

1-[2-[[(2,4-dichlorophenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 75105340) has the molecular formula C20H23Cl3N2O3S and a molecular weight of 477.84 g/mol. Its IUPAC name is 1-[2-[[(2,4-dichlorophenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 1-[2-[[(2,4-dichlorophenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
• PubChem CID: 75105340
• Molecular Formula: C20H23Cl3N2O3S
• Molecular Weight: 477.84 g/mol
• Exact Mass: 476.05
• IUPAC Name: 1-[2-[[(2,4-dichlorophenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
• SMILES: Cc1ccsc1C(=NOCCN1CCCC(C(=O)O)C1)c1ccc(Cl)cc1Cl.Cl
• InChI: InChI=1S/C20H22Cl2N2O3S.ClH/c1-13-6-10-28-19(13)18(16-5-4-15(21)11-17(16)22)23-27-9-8-24-7-2-3-14(12-24)20(25)26;/h4-6,10-11,14H,2-3,7-9,12H2,1H3,(H,25,26);1H
• InChIKey: UGCVLOPCYPIWQN-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 62.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.84
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2,4-dichlorophenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?

The IUPAC name of 1-[2-[[(2,4-dichlorophenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride (CID 75105340) is 1-[2-[[(2,4-dichlorophenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride.

What is the SMILES notation for 1-[2-[[(2,4-dichlorophenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?

The canonical SMILES for 1-[2-[[(2,4-dichlorophenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride is Cc1ccsc1C(=NOCCN1CCCC(C(=O)O)C1)c1ccc(Cl)cc1Cl.Cl.

What is the InChIKey of 1-[2-[[(2,4-dichlorophenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?

The InChIKey is UGCVLOPCYPIWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O3S.ClH/c1-13-6-10-28-19(13)18(16-5-4-15(21)11-17(16)22)23-27-9-8-24-7-2-3-14(12-24)20(25)26;/h4-6,10-11,14H,2-3,7-9,12H2,1H3,(H,25,26);1H.

What are the key properties of 1-[2-[[(2,4-dichlorophenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?

1-[2-[[(2,4-dichlorophenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 477.84 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(2,4-dichlorophenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 75105340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).