(3R)-1-[2-[(Z)-[(2-chlorophenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride

C22H26Cl2N2O3 — CID 45261627

IUPAC(3R)-1-[2-[(Z)-[(2-chlorophenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCc1ccccc1/C(=N/OCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1Cl.Cl
InChIInChI=1S/C22H25ClN2O3.ClH/c1-16-7-2-3-9-18(16)21(19-10-4-5-11-20(19)23)24-28-14-13-25-12-6-8-17(15-25)22(26)27;/h2-5,7,9-11,17H,6,8,12-15H2,1H3,(H,26,27);1H/b24-21-;/t17-;/m1./s1
InChIKeyRCENBXBZYWWEJV-RIGZSAMISA-N
MW437.37 g/mol
LogP4.64
Rot. Bonds7

About (3R)-1-[2-[(Z)-[(2-chlorophenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride

(3R)-1-[2-[(Z)-[(2-chlorophenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 45261627) has the molecular formula C22H26Cl2N2O3 and a molecular weight of 437.37 g/mol. Its IUPAC name is (3R)-1-[2-[(Z)-[(2-chlorophenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-1-[2-[(Z)-[(2-chlorophenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID45261627
Molecular FormulaC22H26Cl2N2O3
Molecular Weight437.37 g/mol
Exact Mass436.13
IUPAC Name(3R)-1-[2-[(Z)-[(2-chlorophenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCc1ccccc1/C(=N/OCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1Cl.Cl
InChIInChI=1S/C22H25ClN2O3.ClH/c1-16-7-2-3-9-18(16)21(19-10-4-5-11-20(19)23)24-28-14-13-25-12-6-8-17(15-25)22(26)27;/h2-5,7,9-11,17H,6,8,12-15H2,1H3,(H,26,27);1H/b24-21-;/t17-;/m1./s1
InChIKeyRCENBXBZYWWEJV-RIGZSAMISA-N
XLogP4.64
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-(2-Benzhydrylideneaminooxy-ethyl)-piperidine-3-carboxylic acid; hydrochloride
CID 10810342
(3R)-1-[2-(benzhydrylideneamino)oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 24842618
(3R)-1-[2-[bis(2-chloro-4-fluorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261567
(3R)-1-[2-[bis(3-chlorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261601
(3R)-1-[2-[2,2-bis(2-chlorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261620
(3R)-1-[2-[(Z)-[(2-fluorophenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261639
(3S)-1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261641
(3S)-1-[2-(benzhydrylideneamino)oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261649
(3R)-1-[2-[(E)-2-(2-chlorophenyl)-2-phenylethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261651
(3R)-1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45264918
Z-(R)-1-[2-[[2-(2-Chlorophenyl)-2-phenylethenyl]oxy]-ethyl]-3-piperidine carboxylic acid hydrochloride
CID 45265040
(3R)-1-[2-[(Z)-2-(2-chlorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261559

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[(Z)-[(2-chlorophenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3R)-1-[2-[(Z)-[(2-chlorophenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride (CID 45261627) is (3R)-1-[2-[(Z)-[(2-chlorophenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R)-1-[2-[(Z)-[(2-chlorophenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3R)-1-[2-[(Z)-[(2-chlorophenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride is Cc1ccccc1/C(=N/OCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1Cl.Cl.
What is the InChIKey of (3R)-1-[2-[(Z)-[(2-chlorophenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is RCENBXBZYWWEJV-RIGZSAMISA-N. The full InChI is InChI=1S/C22H25ClN2O3.ClH/c1-16-7-2-3-9-18(16)21(19-10-4-5-11-20(19)23)24-28-14-13-25-12-6-8-17(15-25)22(26)27;/h2-5,7,9-11,17H,6,8,12-15H2,1H3,(H,26,27);1H/b24-21-;/t17-;/m1./s1.
What are the key properties of (3R)-1-[2-[(Z)-[(2-chlorophenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
(3R)-1-[2-[(Z)-[(2-chlorophenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 437.37 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[(Z)-[(2-chlorophenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45261627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).