4-[2-(1-ethylpiperidin-1-ium-4-ylidene)hydrazinyl]benzoate

C14H19N3O2 — CID 7420077

IUPAC4-[2-(1-ethylpiperidin-1-ium-4-ylidene)hydrazinyl]benzoate
SMILESCC[NH+]1CCC(=NNc2ccc(C(=O)[O-])cc2)CC1
InChIInChI=1S/C14H19N3O2/c1-2-17-9-7-13(8-10-17)16-15-12-5-3-11(4-6-12)14(18)19/h3-6,15H,2,7-10H2,1H3,(H,18,19)
InChIKeyNQVCVXJKTAFHQT-UHFFFAOYSA-N
MW261.32 g/mol
LogP-0.48
Rot. Bonds4

About 4-[2-(1-ethylpiperidin-1-ium-4-ylidene)hydrazinyl]benzoate

4-[2-(1-ethylpiperidin-1-ium-4-ylidene)hydrazinyl]benzoate (PubChem CID 7420077) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-[2-(1-ethylpiperidin-1-ium-4-ylidene)hydrazinyl]benzoate.

Molecular Properties

Compound Name4-[2-(1-ethylpiperidin-1-ium-4-ylidene)hydrazinyl]benzoate
PubChem CID7420077
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name4-[2-(1-ethylpiperidin-1-ium-4-ylidene)hydrazinyl]benzoate
SMILESCC[NH+]1CCC(=NNc2ccc(C(=O)[O-])cc2)CC1
InChIInChI=1S/C14H19N3O2/c1-2-17-9-7-13(8-10-17)16-15-12-5-3-11(4-6-12)14(18)19/h3-6,15H,2,7-10H2,1H3,(H,18,19)
InChIKeyNQVCVXJKTAFHQT-UHFFFAOYSA-N
XLogP-0.48
TPSA68.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 5-0.48
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'}

Analyze 4-[2-(1-ethylpiperidin-1-ium-4-ylidene)hydrazinyl]benzoate 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

4-[2-(1-ethyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)hydrazinyl]benzoate
CID 2343979
N-[(1-ethylpiperidin-1-ium-4-ylidene)amino]benzamide
CID 7675163
4-[2-(1,3-dihydroinden-2-ylidene)hydrazinyl]benzoate
CID 9013358
N-(1-ethylpiperidin-1-ium-4-ylidene)hydroxylamine
CID 7064913
trans-(1S,2S)-N-[(1-ethylpiperidin-1-ium-4-ylidene)amino]-2-phenylcyclopropane-1-carboxamide
CID 7114982
N-(cyclohexylideneamino)-4-(2-cyclohexylidenehydrazinyl)benzamide
CID 5074578
bis(1-ethylpyrrolidin-1-ium);phthalate
CID 159805244
copper bis(4-[(2Z)-2-(1,3,4-trioxonaphthalen-2-ylidene)hydrazinyl]benzoate)
CID 46854578
4-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]benzoate
CID 7066822
4-[(2Z)-2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]benzoate
CID 7761403
4-(pentylamino)benzoate
CID 53422656
4-[(2Z)-2-[1-(4-propoxyphenyl)ethylidene]hydrazinyl]benzoate
CID 9012896

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-ethylpiperidin-1-ium-4-ylidene)hydrazinyl]benzoate?
The IUPAC name of 4-[2-(1-ethylpiperidin-1-ium-4-ylidene)hydrazinyl]benzoate (CID 7420077) is 4-[2-(1-ethylpiperidin-1-ium-4-ylidene)hydrazinyl]benzoate.
What is the SMILES notation for 4-[2-(1-ethylpiperidin-1-ium-4-ylidene)hydrazinyl]benzoate?
The canonical SMILES for 4-[2-(1-ethylpiperidin-1-ium-4-ylidene)hydrazinyl]benzoate is CC[NH+]1CCC(=NNc2ccc(C(=O)[O-])cc2)CC1.
What is the InChIKey of 4-[2-(1-ethylpiperidin-1-ium-4-ylidene)hydrazinyl]benzoate?
The InChIKey is NQVCVXJKTAFHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-2-17-9-7-13(8-10-17)16-15-12-5-3-11(4-6-12)14(18)19/h3-6,15H,2,7-10H2,1H3,(H,18,19).
What are the key properties of 4-[2-(1-ethylpiperidin-1-ium-4-ylidene)hydrazinyl]benzoate?
4-[2-(1-ethylpiperidin-1-ium-4-ylidene)hydrazinyl]benzoate has a molecular weight of 261.32 g/mol, XLogP of -0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-ethylpiperidin-1-ium-4-ylidene)hydrazinyl]benzoate is sourced from PubChem (CID 7420077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).