1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride

C23H27ClN2O3 — CID 19747868

IUPAC1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
SMILESCc1ccccc1C(=NOCCN1CCC=C(C(=O)O)C1)c1ccccc1C.Cl
InChIInChI=1S/C23H26N2O3.ClH/c1-17-8-3-5-11-20(17)22(21-12-6-4-9-18(21)2)24-28-15-14-25-13-7-10-19(16-25)23(26)27;/h3-6,8-12H,7,13-16H2,1-2H3,(H,26,27);1H
InChIKeyOKWIEDLUSNRHRY-UHFFFAOYSA-N
MW414.93 g/mol
LogP4.21
Rot. Bonds7

About 1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride

1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride (PubChem CID 19747868) has the molecular formula C23H27ClN2O3 and a molecular weight of 414.93 g/mol. Its IUPAC name is 1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
PubChem CID19747868
Molecular FormulaC23H27ClN2O3
Molecular Weight414.93 g/mol
Exact Mass414.17
IUPAC Name1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
SMILESCc1ccccc1C(=NOCCN1CCC=C(C(=O)O)C1)c1ccccc1C.Cl
InChIInChI=1S/C23H26N2O3.ClH/c1-17-8-3-5-11-20(17)22(21-12-6-4-9-18(21)2)24-28-15-14-25-13-7-10-19(16-25)23(26)27;/h3-6,8-12H,7,13-16H2,1-2H3,(H,26,27);1H
InChIKeyOKWIEDLUSNRHRY-UHFFFAOYSA-N
XLogP4.21
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.93
LogP ≤ 54.21
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'}

Analyze 1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
The IUPAC name of 1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride (CID 19747868) is 1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride is Cc1ccccc1C(=NOCCN1CCC=C(C(=O)O)C1)c1ccccc1C.Cl.
What is the InChIKey of 1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
The InChIKey is OKWIEDLUSNRHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3.ClH/c1-17-8-3-5-11-20(17)22(21-12-6-4-9-18(21)2)24-28-15-14-25-13-7-10-19(16-25)23(26)27;/h3-6,8-12H,7,13-16H2,1-2H3,(H,26,27);1H.
What are the key properties of 1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride has a molecular weight of 414.93 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 19747868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).