1-[2-(benzhydrylideneamino)oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid

C21H22N2O3 — CID 4515

IUPAC1-[2-(benzhydrylideneamino)oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESO=C(O)C1=CCCN(CCON=C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C21H22N2O3/c24-21(25)19-12-7-13-23(16-19)14-15-26-22-20(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-12H,7,13-16H2,(H,24,25)
InChIKeyNGNALWDRPKNJGR-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.17
Rot. Bonds7

About 1-[2-(benzhydrylideneamino)oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid

1-[2-(benzhydrylideneamino)oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 4515) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-[2-(benzhydrylideneamino)oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name1-[2-(benzhydrylideneamino)oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID4515
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name1-[2-(benzhydrylideneamino)oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESO=C(O)C1=CCCN(CCON=C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C21H22N2O3/c24-21(25)19-12-7-13-23(16-19)14-15-26-22-20(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-12H,7,13-16H2,(H,24,25)
InChIKeyNGNALWDRPKNJGR-UHFFFAOYSA-N
XLogP3.17
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenone(7)', 'substructure': 'N/A'}, {'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

Nnc 711
CID 123738
1-(4,4-Diphenyl-3-buten-1-yl)-1,2,5,6-tetrahydro-3-pyridinecarboxylic acid
CID 134985
1-(4,4-diphenylbut-3-enyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
CID 6917798
1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
CID 19747868
1-[2-[bis(2-ethylphenyl)methylideneamino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
CID 19747883
1-[2-[(E)-[(3-chlorophenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
CID 45261562
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
1-[2-[(E)-[2-(2,4-difluorophenyl)phenyl]methylideneamino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
CID 155542565
3-[2-(Benzhydrylideneamino)oxyethylamino]propanoic acid
CID 118729898
3-[2-(Benzhydrylideneamino)oxyethyl-methylamino]propanoic acid
CID 118729901
5-Benzhydrylidene-1-methyl-2,6-dihydropyridine-3-carboxylic acid
CID 44275138
6-[2-(Benzhydrylideneamino)oxyethyl-methylamino]cyclohexene-1-carboxylic acid
CID 118729874

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzhydrylideneamino)oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of 1-[2-(benzhydrylideneamino)oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 4515) is 1-[2-(benzhydrylideneamino)oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for 1-[2-(benzhydrylideneamino)oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for 1-[2-(benzhydrylideneamino)oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid is O=C(O)C1=CCCN(CCON=C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 1-[2-(benzhydrylideneamino)oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is NGNALWDRPKNJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c24-21(25)19-12-7-13-23(16-19)14-15-26-22-20(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-12H,7,13-16H2,(H,24,25).
What are the key properties of 1-[2-(benzhydrylideneamino)oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
1-[2-(benzhydrylideneamino)oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 350.42 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzhydrylideneamino)oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 4515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).