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

C25H31ClN2O3 — CID 19747883

IUPAC1-[2-[bis(2-ethylphenyl)methylideneamino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
SMILESCCc1ccccc1C(=NOCCN1CCC=C(C(=O)O)C1)c1ccccc1CC.Cl
InChIInChI=1S/C25H30N2O3.ClH/c1-3-19-10-5-7-13-22(19)24(23-14-8-6-11-20(23)4-2)26-30-17-16-27-15-9-12-21(18-27)25(28)29;/h5-8,10-14H,3-4,9,15-18H2,1-2H3,(H,28,29);1H
InChIKeyDTVKJGCZBVXFHG-UHFFFAOYSA-N
MW442.99 g/mol
LogP4.72
Rot. Bonds9

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

1-[2-[bis(2-ethylphenyl)methylideneamino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride (PubChem CID 19747883) has the molecular formula C25H31ClN2O3 and a molecular weight of 442.99 g/mol. Its IUPAC name is 1-[2-[bis(2-ethylphenyl)methylideneamino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[2-[bis(2-ethylphenyl)methylideneamino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
PubChem CID19747883
Molecular FormulaC25H31ClN2O3
Molecular Weight442.99 g/mol
Exact Mass442.20
IUPAC Name1-[2-[bis(2-ethylphenyl)methylideneamino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
SMILESCCc1ccccc1C(=NOCCN1CCC=C(C(=O)O)C1)c1ccccc1CC.Cl
InChIInChI=1S/C25H30N2O3.ClH/c1-3-19-10-5-7-13-22(19)24(23-14-8-6-11-20(23)4-2)26-30-17-16-27-15-9-12-21(18-27)25(28)29;/h5-8,10-14H,3-4,9,15-18H2,1-2H3,(H,28,29);1H
InChIKeyDTVKJGCZBVXFHG-UHFFFAOYSA-N
XLogP4.72
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.99
LogP ≤ 54.72
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-ethylphenyl)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-ethylphenyl)methylideneamino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
The IUPAC name of 1-[2-[bis(2-ethylphenyl)methylideneamino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride (CID 19747883) is 1-[2-[bis(2-ethylphenyl)methylideneamino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[2-[bis(2-ethylphenyl)methylideneamino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[2-[bis(2-ethylphenyl)methylideneamino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride is CCc1ccccc1C(=NOCCN1CCC=C(C(=O)O)C1)c1ccccc1CC.Cl.
What is the InChIKey of 1-[2-[bis(2-ethylphenyl)methylideneamino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
The InChIKey is DTVKJGCZBVXFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3.ClH/c1-3-19-10-5-7-13-22(19)24(23-14-8-6-11-20(23)4-2)26-30-17-16-27-15-9-12-21(18-27)25(28)29;/h5-8,10-14H,3-4,9,15-18H2,1-2H3,(H,28,29);1H.
What are the key properties of 1-[2-[bis(2-ethylphenyl)methylideneamino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
1-[2-[bis(2-ethylphenyl)methylideneamino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride has a molecular weight of 442.99 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis(2-ethylphenyl)methylideneamino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 19747883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).