3-[(E)-[[4-(dimethylamino)benzoyl]hydrazinylidene]methyl]benzoic acid

C17H17N3O3 — CID 127042960

IUPAC3-[(E)-[[4-(dimethylamino)benzoyl]hydrazinylidene]methyl]benzoic acid
SMILESCN(C)c1ccc(C(=O)N/N=C/c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C17H17N3O3/c1-20(2)15-8-6-13(7-9-15)16(21)19-18-11-12-4-3-5-14(10-12)17(22)23/h3-11H,1-2H3,(H,19,21)(H,22,23)/b18-11+
InChIKeyFRZXAZJKIVFGKG-WOJGMQOQSA-N
MW311.34 g/mol
LogP2.21
Rot. Bonds5

About 3-[(E)-[[4-(dimethylamino)benzoyl]hydrazinylidene]methyl]benzoic acid

3-[(E)-[[4-(dimethylamino)benzoyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 127042960) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-[(E)-[[4-(dimethylamino)benzoyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name3-[(E)-[[4-(dimethylamino)benzoyl]hydrazinylidene]methyl]benzoic acid
PubChem CID127042960
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name3-[(E)-[[4-(dimethylamino)benzoyl]hydrazinylidene]methyl]benzoic acid
SMILESCN(C)c1ccc(C(=O)N/N=C/c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C17H17N3O3/c1-20(2)15-8-6-13(7-9-15)16(21)19-18-11-12-4-3-5-14(10-12)17(22)23/h3-11H,1-2H3,(H,19,21)(H,22,23)/b18-11+
InChIKeyFRZXAZJKIVFGKG-WOJGMQOQSA-N
XLogP2.21
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-[[4-(dimethylamino)benzoyl]hydrazinylidene]methyl]-N-hydroxybenzamide
CID 122601010
N-[[3-[2-(3-chlorophenyl)ethenyl]phenyl]methylideneamino]-4-(dimethylamino)benzamide
CID 76666429
4-(dimethylamino)-N-[[3-(prop-2-enoxyiminomethyl)phenyl]methylideneamino]benzamide
CID 75306323
4-(dimethylamino)-N-[[3-[3-(ethylamino)-3-oxoprop-1-enyl]phenyl]methylideneamino]benzamide
CID 75306267
3-chloro-N-[[4-(dimethylamino)phenyl]methylideneamino]benzamide
CID 774312
N-[[4-(dimethylamino)phenyl]methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 123854459
4-chloro-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]benzamide
CID 5340804
N-[(3-acetylphenyl)methylideneamino]-4-phenylbenzamide
CID 75306203
4-[[(E)-(3-propan-2-ylphenyl)methylideneamino]carbamoyl]benzoic acid
CID 143556975
N-[(4-acetamidophenyl)methylideneamino]-4-(dimethylamino)benzamide
CID 4105739
4-(dimethylamino)-N-[[4-[4-[[[4-(dimethylamino)benzoyl]hydrazinylidene]methyl]phenoxy]phenyl]methylideneamino]benzamide
CID 75965267
N-[(Z)-(2-chlorophenyl)methylideneamino]-4-(dimethylamino)benzamide
CID 6172930

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[[4-(dimethylamino)benzoyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 3-[(E)-[[4-(dimethylamino)benzoyl]hydrazinylidene]methyl]benzoic acid (CID 127042960) is 3-[(E)-[[4-(dimethylamino)benzoyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 3-[(E)-[[4-(dimethylamino)benzoyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 3-[(E)-[[4-(dimethylamino)benzoyl]hydrazinylidene]methyl]benzoic acid is CN(C)c1ccc(C(=O)N/N=C/c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[(E)-[[4-(dimethylamino)benzoyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is FRZXAZJKIVFGKG-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-20(2)15-8-6-13(7-9-15)16(21)19-18-11-12-4-3-5-14(10-12)17(22)23/h3-11H,1-2H3,(H,19,21)(H,22,23)/b18-11+.
What are the key properties of 3-[(E)-[[4-(dimethylamino)benzoyl]hydrazinylidene]methyl]benzoic acid?
3-[(E)-[[4-(dimethylamino)benzoyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 311.34 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[[4-(dimethylamino)benzoyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 127042960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).