3-[2-(1-propan-2-ylpiperidin-4-ylidene)hydrazinyl]benzoic acid

C15H21N3O2 — CID 5227479

IUPAC3-[2-(1-propan-2-ylpiperidin-4-ylidene)hydrazinyl]benzoic acid
SMILESCC(C)N1CCC(=NNc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C15H21N3O2/c1-11(2)18-8-6-13(7-9-18)16-17-14-5-3-4-12(10-14)15(19)20/h3-5,10-11,17H,6-9H2,1-2H3,(H,19,20)
InChIKeyKSDRPSVWTLKHFZ-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.66
Rot. Bonds4

About 3-[2-(1-propan-2-ylpiperidin-4-ylidene)hydrazinyl]benzoic acid

3-[2-(1-propan-2-ylpiperidin-4-ylidene)hydrazinyl]benzoic acid (PubChem CID 5227479) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-[2-(1-propan-2-ylpiperidin-4-ylidene)hydrazinyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(1-propan-2-ylpiperidin-4-ylidene)hydrazinyl]benzoic acid
PubChem CID5227479
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name3-[2-(1-propan-2-ylpiperidin-4-ylidene)hydrazinyl]benzoic acid
SMILESCC(C)N1CCC(=NNc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C15H21N3O2/c1-11(2)18-8-6-13(7-9-18)16-17-14-5-3-4-12(10-14)15(19)20/h3-5,10-11,17H,6-9H2,1-2H3,(H,19,20)
InChIKeyKSDRPSVWTLKHFZ-UHFFFAOYSA-N
XLogP2.66
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.66
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

N-[(1-propan-2-ylpiperidin-4-ylidene)amino]benzamide
CID 5193391
3-(2-pyrrolidin-1-ylpropylamino)benzoic acid
CID 102823229
3-[(2E)-2-(4-hydroxy-2,3-dihydroinden-1-ylidene)hydrazinyl]benzoic acid
CID 45327334
4-acetamido-N-[(1-propan-2-ylpiperidin-4-ylidene)amino]benzamide
CID 4924296
3-[(2Z)-2-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylidene]hydrazinyl]benzoic acid
CID 8011552
3-(methylamino)benzoic acid;hydrochloride
CID 55250935
3-[(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)amino]benzoic acid
CID 43640030
3-(3-methylsulfinylbutylamino)benzoic acid
CID 102823395
3-(2-phenylpropylamino)benzoic acid
CID 43139349
ethane;3-hydrazinylbenzoic acid
CID 142968377
3-[1-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 43308766
3-(but-3-yn-2-ylamino)benzoic acid
CID 102823454

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-propan-2-ylpiperidin-4-ylidene)hydrazinyl]benzoic acid?
The IUPAC name of 3-[2-(1-propan-2-ylpiperidin-4-ylidene)hydrazinyl]benzoic acid (CID 5227479) is 3-[2-(1-propan-2-ylpiperidin-4-ylidene)hydrazinyl]benzoic acid.
What is the SMILES notation for 3-[2-(1-propan-2-ylpiperidin-4-ylidene)hydrazinyl]benzoic acid?
The canonical SMILES for 3-[2-(1-propan-2-ylpiperidin-4-ylidene)hydrazinyl]benzoic acid is CC(C)N1CCC(=NNc2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-[2-(1-propan-2-ylpiperidin-4-ylidene)hydrazinyl]benzoic acid?
The InChIKey is KSDRPSVWTLKHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-11(2)18-8-6-13(7-9-18)16-17-14-5-3-4-12(10-14)15(19)20/h3-5,10-11,17H,6-9H2,1-2H3,(H,19,20).
What are the key properties of 3-[2-(1-propan-2-ylpiperidin-4-ylidene)hydrazinyl]benzoic acid?
3-[2-(1-propan-2-ylpiperidin-4-ylidene)hydrazinyl]benzoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-propan-2-ylpiperidin-4-ylidene)hydrazinyl]benzoic acid is sourced from PubChem (CID 5227479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).