3-[[N-(3-ethoxypropyl)-C-(4-propylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid

C20H32N4O3 — CID 50801160

IUPAC3-[[N-(3-ethoxypropyl)-C-(4-propylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid
SMILESCCCN1CCN(/C(=N\CCCOCC)Nc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C20H32N4O3/c1-3-10-23-11-13-24(14-12-23)20(21-9-6-15-27-4-2)22-18-8-5-7-17(16-18)19(25)26/h5,7-8,16H,3-4,6,9-15H2,1-2H3,(H,21,22)(H,25,26)
InChIKeyWKTXLXHBRRSTFI-UHFFFAOYSA-N
MW376.50 g/mol
LogP2.61
Rot. Bonds9

About 3-[[N-(3-ethoxypropyl)-C-(4-propylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid

3-[[N-(3-ethoxypropyl)-C-(4-propylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid (PubChem CID 50801160) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is 3-[[N-(3-ethoxypropyl)-C-(4-propylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[N-(3-ethoxypropyl)-C-(4-propylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid
PubChem CID50801160
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC Name3-[[N-(3-ethoxypropyl)-C-(4-propylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid
SMILESCCCN1CCN(/C(=N\CCCOCC)Nc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C20H32N4O3/c1-3-10-23-11-13-24(14-12-23)20(21-9-6-15-27-4-2)22-18-8-5-7-17(16-18)19(25)26/h5,7-8,16H,3-4,6,9-15H2,1-2H3,(H,21,22)(H,25,26)
InChIKeyWKTXLXHBRRSTFI-UHFFFAOYSA-N
XLogP2.61
TPSA77.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-(3-ethoxypropyl)carbonimidoyl]amino]benzoic acid
CID 50800938
3-[[C-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-N-(3-ethoxypropyl)carbonimidoyl]amino]benzoic acid
CID 50800977
3-[[N-(3-ethoxypropyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060169
3-[[N-(3-ethoxypropyl)-C-[4-(2-methoxyphenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060159
3-[[N-(3-methoxypropyl)-C-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid
CID 50801048
3-[[C-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(3-methoxypropyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060154
3-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)carbonimidoyl]amino]benzoic acid
CID 46354165
3-[[N-(3-methoxypropyl)-C-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060266
4-[[N-(3-ethoxypropyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060043
3-(3-ethoxypropanoylamino)benzoic acid
CID 55023446
3-[[N-benzyl-C-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid
CID 50801139
3-(4-propylpiperazine-1-carbonyl)benzoic acid
CID 43452662

Frequently Asked Questions

What is the IUPAC name of 3-[[N-(3-ethoxypropyl)-C-(4-propylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid?
The IUPAC name of 3-[[N-(3-ethoxypropyl)-C-(4-propylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid (CID 50801160) is 3-[[N-(3-ethoxypropyl)-C-(4-propylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[N-(3-ethoxypropyl)-C-(4-propylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid?
The canonical SMILES for 3-[[N-(3-ethoxypropyl)-C-(4-propylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid is CCCN1CCN(/C(=N\CCCOCC)Nc2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-[[N-(3-ethoxypropyl)-C-(4-propylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid?
The InChIKey is WKTXLXHBRRSTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-3-10-23-11-13-24(14-12-23)20(21-9-6-15-27-4-2)22-18-8-5-7-17(16-18)19(25)26/h5,7-8,16H,3-4,6,9-15H2,1-2H3,(H,21,22)(H,25,26).
What are the key properties of 3-[[N-(3-ethoxypropyl)-C-(4-propylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid?
3-[[N-(3-ethoxypropyl)-C-(4-propylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid has a molecular weight of 376.50 g/mol, XLogP of 2.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-(3-ethoxypropyl)-C-(4-propylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid is sourced from PubChem (CID 50801160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).