3-[(E)-[(Z)-(2-amino-1-methoxypropylidene)hydrazinylidene]methyl]-5-(2-cyanophenyl)benzoic acid;toluene

C26H26N4O3 — CID 143127334

IUPAC3-[(E)-[(Z)-(2-amino-1-methoxypropylidene)hydrazinylidene]methyl]-5-(2-cyanophenyl)benzoic acid;toluene
SMILESCO/C(=N\N=C\c1cc(C(=O)O)cc(-c2ccccc2C#N)c1)C(C)N.Cc1ccccc1
InChIInChI=1S/C19H18N4O3.C7H8/c1-12(21)18(26-2)23-22-11-13-7-15(9-16(8-13)19(24)25)17-6-4-3-5-14(17)10-20;1-7-5-3-2-4-6-7/h3-9,11-12H,21H2,1-2H3,(H,24,25);2-6H,1H3/b22-11+,23-18-;
InChIKeyCTRFNFAOEZHPAC-YQVDCYSFSA-N
MW442.52 g/mol
LogP4.64
Rot. Bonds5

About 3-[(E)-[(Z)-(2-amino-1-methoxypropylidene)hydrazinylidene]methyl]-5-(2-cyanophenyl)benzoic acid;toluene

3-[(E)-[(Z)-(2-amino-1-methoxypropylidene)hydrazinylidene]methyl]-5-(2-cyanophenyl)benzoic acid;toluene (PubChem CID 143127334) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-[(E)-[(Z)-(2-amino-1-methoxypropylidene)hydrazinylidene]methyl]-5-(2-cyanophenyl)benzoic acid;toluene.

Molecular Properties

Compound Name3-[(E)-[(Z)-(2-amino-1-methoxypropylidene)hydrazinylidene]methyl]-5-(2-cyanophenyl)benzoic acid;toluene
PubChem CID143127334
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name3-[(E)-[(Z)-(2-amino-1-methoxypropylidene)hydrazinylidene]methyl]-5-(2-cyanophenyl)benzoic acid;toluene
SMILESCO/C(=N\N=C\c1cc(C(=O)O)cc(-c2ccccc2C#N)c1)C(C)N.Cc1ccccc1
InChIInChI=1S/C19H18N4O3.C7H8/c1-12(21)18(26-2)23-22-11-13-7-15(9-16(8-13)19(24)25)17-6-4-3-5-14(17)10-20;1-7-5-3-2-4-6-7/h3-9,11-12H,21H2,1-2H3,(H,24,25);2-6H,1H3/b22-11+,23-18-;
InChIKeyCTRFNFAOEZHPAC-YQVDCYSFSA-N
XLogP4.64
TPSA121.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(2-cyanophenyl)benzene-1,3-dicarboxylic acid
CID 70203209
methyl 3-(2-cyanophenyl)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoate
CID 59297720
methyl (2S)-2-[4-(2-cyanophenyl)-N-methylanilino]-3-methylbutanoate
CID 73099575
3-[(diaminomethylidenehydrazinylidene)methyl]-5-methoxybenzoic acid
CID 168592799
3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)benzoic acid;ethane;5-methylcyclohexa-1,3-diene
CID 143127140
5-(2-cyanophenyl)pyridine-3-carboxylic acid
CID 50999377
3-(2-cyanophenyl)-N,5-dipropylbenzamide;N-propylformamide;toluene
CID 143077454
2-phenylbenzonitrile;urea
CID 162064762
[4-(2-cyanophenyl)phenyl]methyl 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 55512405
2-[3-[5-[(1S)-1-aminoethyl]-1,3,4-oxadiazol-2-yl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]benzonitrile;toluene
CID 143127111
3-(2-cyano-4-methylphenyl)-5-(1-hydroxypropan-2-yloxy)benzoic acid
CID 67523195
methyl (2S)-2-amino-2-(2-cyanophenyl)acetate
CID 130692626

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[(Z)-(2-amino-1-methoxypropylidene)hydrazinylidene]methyl]-5-(2-cyanophenyl)benzoic acid;toluene?
The IUPAC name of 3-[(E)-[(Z)-(2-amino-1-methoxypropylidene)hydrazinylidene]methyl]-5-(2-cyanophenyl)benzoic acid;toluene (CID 143127334) is 3-[(E)-[(Z)-(2-amino-1-methoxypropylidene)hydrazinylidene]methyl]-5-(2-cyanophenyl)benzoic acid;toluene.
What is the SMILES notation for 3-[(E)-[(Z)-(2-amino-1-methoxypropylidene)hydrazinylidene]methyl]-5-(2-cyanophenyl)benzoic acid;toluene?
The canonical SMILES for 3-[(E)-[(Z)-(2-amino-1-methoxypropylidene)hydrazinylidene]methyl]-5-(2-cyanophenyl)benzoic acid;toluene is CO/C(=N\N=C\c1cc(C(=O)O)cc(-c2ccccc2C#N)c1)C(C)N.Cc1ccccc1.
What is the InChIKey of 3-[(E)-[(Z)-(2-amino-1-methoxypropylidene)hydrazinylidene]methyl]-5-(2-cyanophenyl)benzoic acid;toluene?
The InChIKey is CTRFNFAOEZHPAC-YQVDCYSFSA-N. The full InChI is InChI=1S/C19H18N4O3.C7H8/c1-12(21)18(26-2)23-22-11-13-7-15(9-16(8-13)19(24)25)17-6-4-3-5-14(17)10-20;1-7-5-3-2-4-6-7/h3-9,11-12H,21H2,1-2H3,(H,24,25);2-6H,1H3/b22-11+,23-18-;.
What are the key properties of 3-[(E)-[(Z)-(2-amino-1-methoxypropylidene)hydrazinylidene]methyl]-5-(2-cyanophenyl)benzoic acid;toluene?
3-[(E)-[(Z)-(2-amino-1-methoxypropylidene)hydrazinylidene]methyl]-5-(2-cyanophenyl)benzoic acid;toluene has a molecular weight of 442.52 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[(Z)-(2-amino-1-methoxypropylidene)hydrazinylidene]methyl]-5-(2-cyanophenyl)benzoic acid;toluene is sourced from PubChem (CID 143127334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).