N'-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]benzohydrazide

C20H22N3O2+ — CID 8758997

IUPACN'-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]benzohydrazide
SMILESO=C(C[NH+]1CC=C(c2ccccc2)CC1)NNC(=O)c1ccccc1
InChIInChI=1S/C20H21N3O2/c24-19(21-22-20(25)18-9-5-2-6-10-18)15-23-13-11-17(12-14-23)16-7-3-1-4-8-16/h1-11H,12-15H2,(H,21,24)(H,22,25)/p+1
InChIKeyIDGOXBZZRXVYDC-UHFFFAOYSA-O
MW336.42 g/mol
LogP0.82
Rot. Bonds4

About N'-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]benzohydrazide

N'-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]benzohydrazide (PubChem CID 8758997) has the molecular formula C20H22N3O2+ and a molecular weight of 336.42 g/mol. Its IUPAC name is N'-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]benzohydrazide.

Molecular Properties

Compound NameN'-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]benzohydrazide
PubChem CID8758997
Molecular FormulaC20H22N3O2+
Molecular Weight336.42 g/mol
Exact Mass336.17
IUPAC NameN'-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]benzohydrazide
SMILESO=C(C[NH+]1CC=C(c2ccccc2)CC1)NNC(=O)c1ccccc1
InChIInChI=1S/C20H21N3O2/c24-19(21-22-20(25)18-9-5-2-6-10-18)15-23-13-11-17(12-14-23)16-7-3-1-4-8-16/h1-11H,12-15H2,(H,21,24)(H,22,25)/p+1
InChIKeyIDGOXBZZRXVYDC-UHFFFAOYSA-O
XLogP0.82
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-acetyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetohydrazide
CID 8555130
N-(4-chlorophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8759457
N-(2-bromophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8759524
2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)acetamide
CID 2117129
ethyl 2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]benzoate
CID 8759498
N-[4-(morpholin-4-ium-4-ylmethyl)phenyl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8754286
(2S)-2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]-N-propylpropanamide
CID 8754290
methyl (2S)-3-phenyl-2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]propanoate
CID 8754386
N'-[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]benzohydrazide
CID 8904662
N-(2-chloro-4,6-dimethylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8759007
N'-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetyl]benzohydrazide
CID 8758998
N-butyl-2-[4-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]piperazin-1-ium-1-yl]acetamide
CID 8754222

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]benzohydrazide?
The IUPAC name of N'-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]benzohydrazide (CID 8758997) is N'-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]benzohydrazide.
What is the SMILES notation for N'-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]benzohydrazide?
The canonical SMILES for N'-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]benzohydrazide is O=C(C[NH+]1CC=C(c2ccccc2)CC1)NNC(=O)c1ccccc1.
What is the InChIKey of N'-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]benzohydrazide?
The InChIKey is IDGOXBZZRXVYDC-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21N3O2/c24-19(21-22-20(25)18-9-5-2-6-10-18)15-23-13-11-17(12-14-23)16-7-3-1-4-8-16/h1-11H,12-15H2,(H,21,24)(H,22,25)/p+1.
What are the key properties of N'-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]benzohydrazide?
N'-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]benzohydrazide has a molecular weight of 336.42 g/mol, XLogP of 0.82, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]benzohydrazide is sourced from PubChem (CID 8758997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).