3-[2-(benzhydrylideneamino)oxyethyl-methylamino]propanoic acid

C19H22N2O3 — CID 118729901

IUPAC3-[2-(benzhydrylideneamino)oxyethyl-methylamino]propanoic acid
SMILESCN(CCON=C(c1ccccc1)c1ccccc1)CCC(=O)O
InChIInChI=1S/C19H22N2O3/c1-21(13-12-18(22)23)14-15-24-20-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11H,12-15H2,1H3,(H,22,23)
InChIKeyQGWYQXMXZSCNLW-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.86
Rot. Bonds9

About 3-[2-(benzhydrylideneamino)oxyethyl-methylamino]propanoic acid

3-[2-(benzhydrylideneamino)oxyethyl-methylamino]propanoic acid (PubChem CID 118729901) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-[2-(benzhydrylideneamino)oxyethyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(benzhydrylideneamino)oxyethyl-methylamino]propanoic acid
PubChem CID118729901
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name3-[2-(benzhydrylideneamino)oxyethyl-methylamino]propanoic acid
SMILESCN(CCON=C(c1ccccc1)c1ccccc1)CCC(=O)O
InChIInChI=1S/C19H22N2O3/c1-21(13-12-18(22)23)14-15-24-20-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11H,12-15H2,1H3,(H,22,23)
InChIKeyQGWYQXMXZSCNLW-UHFFFAOYSA-N
XLogP2.86
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.86
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

NO 711
CID 4515
Nnc 711
CID 123738
1-(2-Benzhydrylideneaminooxy-ethyl)-piperidine-3-carboxylic acid; hydrochloride
CID 10810342
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
(3R)-1-[2-(benzhydrylideneamino)oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 24842618
(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-[bis(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45264918
3-[2-(Benzhydrylideneamino)oxyethylamino]propanoic acid
CID 118729898
trans-(1R,2R)-2-[2-(benzhydrylideneamino)oxyethyl-methylamino]cyclohexane-1-carboxylic acid
CID 118729863
cis-(1R,2S)-2-[2-(benzhydrylideneamino)oxyethyl-methylamino]cyclohexane-1-carboxylic acid
CID 118729868

Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzhydrylideneamino)oxyethyl-methylamino]propanoic acid?
The IUPAC name of 3-[2-(benzhydrylideneamino)oxyethyl-methylamino]propanoic acid (CID 118729901) is 3-[2-(benzhydrylideneamino)oxyethyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[2-(benzhydrylideneamino)oxyethyl-methylamino]propanoic acid?
The canonical SMILES for 3-[2-(benzhydrylideneamino)oxyethyl-methylamino]propanoic acid is CN(CCON=C(c1ccccc1)c1ccccc1)CCC(=O)O.
What is the InChIKey of 3-[2-(benzhydrylideneamino)oxyethyl-methylamino]propanoic acid?
The InChIKey is QGWYQXMXZSCNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-21(13-12-18(22)23)14-15-24-20-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11H,12-15H2,1H3,(H,22,23).
What are the key properties of 3-[2-(benzhydrylideneamino)oxyethyl-methylamino]propanoic acid?
3-[2-(benzhydrylideneamino)oxyethyl-methylamino]propanoic acid has a molecular weight of 326.40 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzhydrylideneamino)oxyethyl-methylamino]propanoic acid is sourced from PubChem (CID 118729901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).