4-[2-[[4-[ethyl(4-hydroxybutyl)amino]phenyl]methylidene]hydrazinyl]benzoic acid

C20H25N3O3 — CID 164863185

IUPAC4-[2-[[4-[ethyl(4-hydroxybutyl)amino]phenyl]methylidene]hydrazinyl]benzoic acid
SMILESCCN(CCCCO)c1ccc(C=NNc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H25N3O3/c1-2-23(13-3-4-14-24)19-11-5-16(6-12-19)15-21-22-18-9-7-17(8-10-18)20(25)26/h5-12,15,22,24H,2-4,13-14H2,1H3,(H,25,26)
InChIKeyHKZWGUHYKGHDED-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.43
Rot. Bonds10

About 4-[2-[[4-[ethyl(4-hydroxybutyl)amino]phenyl]methylidene]hydrazinyl]benzoic acid

4-[2-[[4-[ethyl(4-hydroxybutyl)amino]phenyl]methylidene]hydrazinyl]benzoic acid (PubChem CID 164863185) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 4-[2-[[4-[ethyl(4-hydroxybutyl)amino]phenyl]methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[4-[ethyl(4-hydroxybutyl)amino]phenyl]methylidene]hydrazinyl]benzoic acid
PubChem CID164863185
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name4-[2-[[4-[ethyl(4-hydroxybutyl)amino]phenyl]methylidene]hydrazinyl]benzoic acid
SMILESCCN(CCCCO)c1ccc(C=NNc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H25N3O3/c1-2-23(13-3-4-14-24)19-11-5-16(6-12-19)15-21-22-18-9-7-17(8-10-18)20(25)26/h5-12,15,22,24H,2-4,13-14H2,1H3,(H,25,26)
InChIKeyHKZWGUHYKGHDED-UHFFFAOYSA-N
XLogP3.43
TPSA85.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[ethyl(4-hydroxybutyl)amino]phenyl]methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 4-[2-[[4-[ethyl(4-hydroxybutyl)amino]phenyl]methylidene]hydrazinyl]benzoic acid (CID 164863185) is 4-[2-[[4-[ethyl(4-hydroxybutyl)amino]phenyl]methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[2-[[4-[ethyl(4-hydroxybutyl)amino]phenyl]methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 4-[2-[[4-[ethyl(4-hydroxybutyl)amino]phenyl]methylidene]hydrazinyl]benzoic acid is CCN(CCCCO)c1ccc(C=NNc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-[[4-[ethyl(4-hydroxybutyl)amino]phenyl]methylidene]hydrazinyl]benzoic acid?
The InChIKey is HKZWGUHYKGHDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-2-23(13-3-4-14-24)19-11-5-16(6-12-19)15-21-22-18-9-7-17(8-10-18)20(25)26/h5-12,15,22,24H,2-4,13-14H2,1H3,(H,25,26).
What are the key properties of 4-[2-[[4-[ethyl(4-hydroxybutyl)amino]phenyl]methylidene]hydrazinyl]benzoic acid?
4-[2-[[4-[ethyl(4-hydroxybutyl)amino]phenyl]methylidene]hydrazinyl]benzoic acid has a molecular weight of 355.44 g/mol, XLogP of 3.43, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[ethyl(4-hydroxybutyl)amino]phenyl]methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 164863185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).