2-[[6-[[[cyclohexylidene(pyridin-3-yl)methyl]amino]oxymethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid

C25H28N2O4 — CID 57114977

IUPAC2-[[6-[[[cyclohexylidene(pyridin-3-yl)methyl]amino]oxymethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC(CONC(=C1CCCCC1)c1cccnc1)=C2
InChIInChI=1S/C25H28N2O4/c28-24(29)17-30-23-10-4-8-20-14-18(11-12-22(20)23)16-31-27-25(19-6-2-1-3-7-19)21-9-5-13-26-15-21/h4-5,8-10,13-15,27H,1-3,6-7,11-12,16-17H2,(H,28,29)
InChIKeyBADZPLLBUQVJCC-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.77
Rot. Bonds8

About 2-[[6-[[[cyclohexylidene(pyridin-3-yl)methyl]amino]oxymethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid

2-[[6-[[[cyclohexylidene(pyridin-3-yl)methyl]amino]oxymethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 57114977) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-[[6-[[[cyclohexylidene(pyridin-3-yl)methyl]amino]oxymethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[6-[[[cyclohexylidene(pyridin-3-yl)methyl]amino]oxymethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
PubChem CID57114977
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name2-[[6-[[[cyclohexylidene(pyridin-3-yl)methyl]amino]oxymethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC(CONC(=C1CCCCC1)c1cccnc1)=C2
InChIInChI=1S/C25H28N2O4/c28-24(29)17-30-23-10-4-8-20-14-18(11-12-22(20)23)16-31-27-25(19-6-2-1-3-7-19)21-9-5-13-26-15-21/h4-5,8-10,13-15,27H,1-3,6-7,11-12,16-17H2,(H,28,29)
InChIKeyBADZPLLBUQVJCC-UHFFFAOYSA-N
XLogP4.77
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[6-[[[cyclohexylidene(pyridin-3-yl)methyl]amino]oxymethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[[6-[[(2-cyclopentyl-1-pyridin-3-ylethenyl)amino]oxymethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 57124700
cyclohexylidene(pyridin-3-yl)methanamine
CID 151094378
2-[[6-[2-(benzhydryloxyamino)propyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
CID 19377463
2-[[5-[2-[(1-phenyl-2-pyridin-3-ylethenyl)amino]oxyethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
CID 57212517
2-[[6-[3-(benzhydryloxyamino)pentyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
CID 19377470
2-[[6-[3-[(1-phenyl-2-pyridin-3-ylethenyl)amino]oxyprop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 57058744
2-[4-[cyclohexylidene-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxyamino]methyl]-2-methylphenoxy]acetic acid
CID 91084605
2-[2-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetic acid
CID 57411895
2-[[5-[2-[(2-phenyl-1-pyridin-3-ylethylidene)amino]oxyethylidene]-7,8-dihydro-6H-naphthalen-1-yl]oxy]acetic acid
CID 54099338
2-[[6-[2-(benzhydryloxyamino)prop-1-enyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
CID 57017782
2-[(5-hydroxy-2-bicyclo[4.2.0]octa-1,3,5-trienyl)oxy]acetic acid
CID 54098560
N-(cycloheptylideneamino)pyridine-3-carboxamide
CID 4131498

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[[cyclohexylidene(pyridin-3-yl)methyl]amino]oxymethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[6-[[[cyclohexylidene(pyridin-3-yl)methyl]amino]oxymethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid (CID 57114977) is 2-[[6-[[[cyclohexylidene(pyridin-3-yl)methyl]amino]oxymethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[6-[[[cyclohexylidene(pyridin-3-yl)methyl]amino]oxymethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[6-[[[cyclohexylidene(pyridin-3-yl)methyl]amino]oxymethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCC(CONC(=C1CCCCC1)c1cccnc1)=C2.
What is the InChIKey of 2-[[6-[[[cyclohexylidene(pyridin-3-yl)methyl]amino]oxymethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is BADZPLLBUQVJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c28-24(29)17-30-23-10-4-8-20-14-18(11-12-22(20)23)16-31-27-25(19-6-2-1-3-7-19)21-9-5-13-26-15-21/h4-5,8-10,13-15,27H,1-3,6-7,11-12,16-17H2,(H,28,29).
What are the key properties of 2-[[6-[[[cyclohexylidene(pyridin-3-yl)methyl]amino]oxymethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid?
2-[[6-[[[cyclohexylidene(pyridin-3-yl)methyl]amino]oxymethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 420.51 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[[cyclohexylidene(pyridin-3-yl)methyl]amino]oxymethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 57114977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).