1-[2-[(Z)-[(4-chloro-2-methylphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid

C23H25ClN2O3 — CID 19747910

IUPAC1-[2-[(Z)-[(4-chloro-2-methylphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccccc1/C(=N/OCCN1CCC=C(C(=O)O)C1)c1ccc(Cl)cc1C
InChIInChI=1S/C23H25ClN2O3/c1-16-6-3-4-8-20(16)22(21-10-9-19(24)14-17(21)2)25-29-13-12-26-11-5-7-18(15-26)23(27)28/h3-4,6-10,14H,5,11-13,15H2,1-2H3,(H,27,28)/b25-22-
InChIKeyXWNVBDJBEKHYSS-LVWGJNHUSA-N
MW412.92 g/mol
LogP4.44
Rot. Bonds7

About 1-[2-[(Z)-[(4-chloro-2-methylphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid

1-[2-[(Z)-[(4-chloro-2-methylphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 19747910) has the molecular formula C23H25ClN2O3 and a molecular weight of 412.92 g/mol. Its IUPAC name is 1-[2-[(Z)-[(4-chloro-2-methylphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(Z)-[(4-chloro-2-methylphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID19747910
Molecular FormulaC23H25ClN2O3
Molecular Weight412.92 g/mol
Exact Mass412.16
IUPAC Name1-[2-[(Z)-[(4-chloro-2-methylphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccccc1/C(=N/OCCN1CCC=C(C(=O)O)C1)c1ccc(Cl)cc1C
InChIInChI=1S/C23H25ClN2O3/c1-16-6-3-4-8-20(16)22(21-10-9-19(24)14-17(21)2)25-29-13-12-26-11-5-7-18(15-26)23(27)28/h3-4,6-10,14H,5,11-13,15H2,1-2H3,(H,27,28)/b25-22-
InChIKeyXWNVBDJBEKHYSS-LVWGJNHUSA-N
XLogP4.44
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 54.44
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-[(Z)-[(4-chloro-2-methylphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
CID 19747909
1-[2-[(Z)-[(4-chloro-2-methylphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 19747931
methyl 1-[2-[(E)-2-(2,4-dichlorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylate
CID 70230365
1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 19747925
ethyl 1-[2-[2-(2-chlorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylate
CID 139787638
1-[4-(3-chlorothiophen-2-yl)-4-(2-methylphenyl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 70360061
1-[2-(benzhydrylideneamino)oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;methyl (Z)-4-[(2-methoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate;hydrochloride
CID 45265672
2-[(3R)-1-[2-[bis(4-fluoro-2-methylphenyl)methylideneamino]oxyethyl]pyrrolidin-3-yl]acetic acid
CID 20639017
1-[2-[[(2,4-dichlorophenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 75105340
(3S)-1-[2-[(E)-[(2-methylphenyl)-(4-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261654
1-(4-chloro-2-methylphenyl)-2-(4-phenylpiperazin-1-yl)ethanone
CID 70247357
(3R)-1-[2-[[(3-methoxyphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid
CID 54034569

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(Z)-[(4-chloro-2-methylphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of 1-[2-[(Z)-[(4-chloro-2-methylphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 19747910) is 1-[2-[(Z)-[(4-chloro-2-methylphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for 1-[2-[(Z)-[(4-chloro-2-methylphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for 1-[2-[(Z)-[(4-chloro-2-methylphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid is Cc1ccccc1/C(=N/OCCN1CCC=C(C(=O)O)C1)c1ccc(Cl)cc1C.
What is the InChIKey of 1-[2-[(Z)-[(4-chloro-2-methylphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is XWNVBDJBEKHYSS-LVWGJNHUSA-N. The full InChI is InChI=1S/C23H25ClN2O3/c1-16-6-3-4-8-20(16)22(21-10-9-19(24)14-17(21)2)25-29-13-12-26-11-5-7-18(15-26)23(27)28/h3-4,6-10,14H,5,11-13,15H2,1-2H3,(H,27,28)/b25-22-.
What are the key properties of 1-[2-[(Z)-[(4-chloro-2-methylphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
1-[2-[(Z)-[(4-chloro-2-methylphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 412.92 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(Z)-[(4-chloro-2-methylphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 19747910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).