4-[[C-[4-[(2R)-4-methylpentan-2-yl]piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid

C26H36N4O2 — CID 92711527

IUPAC4-[[C-[4-[(2R)-4-methylpentan-2-yl]piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid
SMILESCC(C)C[C@@H](C)N1CCN(/C(=N\CCc2ccccc2)Nc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C26H36N4O2/c1-20(2)19-21(3)29-15-17-30(18-16-29)26(27-14-13-22-7-5-4-6-8-22)28-24-11-9-23(10-12-24)25(31)32/h4-12,20-21H,13-19H2,1-3H3,(H,27,28)(H,31,32)/t21-/m1/s1
InChIKeyLTJSGCVOSBEOTE-OAQYLSRUSA-N
MW436.60 g/mol
LogP4.45
Rot. Bonds8

About 4-[[C-[4-[(2R)-4-methylpentan-2-yl]piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid

4-[[C-[4-[(2R)-4-methylpentan-2-yl]piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid (PubChem CID 92711527) has the molecular formula C26H36N4O2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 4-[[C-[4-[(2R)-4-methylpentan-2-yl]piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[C-[4-[(2R)-4-methylpentan-2-yl]piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid
PubChem CID92711527
Molecular FormulaC26H36N4O2
Molecular Weight436.60 g/mol
Exact Mass436.28
IUPAC Name4-[[C-[4-[(2R)-4-methylpentan-2-yl]piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid
SMILESCC(C)C[C@@H](C)N1CCN(/C(=N\CCc2ccccc2)Nc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C26H36N4O2/c1-20(2)19-21(3)29-15-17-30(18-16-29)26(27-14-13-22-7-5-4-6-8-22)28-24-11-9-23(10-12-24)25(31)32/h4-12,20-21H,13-19H2,1-3H3,(H,27,28)(H,31,32)/t21-/m1/s1
InChIKeyLTJSGCVOSBEOTE-OAQYLSRUSA-N
XLogP4.45
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[N-(2-phenylethyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid
CID 46347748
4-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid
CID 46347832
4-[[C-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060103
4-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146059981
4-[[N-(2-phenylethyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid
CID 46347784
3-[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid
CID 46354188
propan-2-yl 3-[[anilino(piperidin-1-yl)methylidene]amino]propanoate
CID 111037118
4-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid
CID 46347734
N-[4-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 110955547
4-[[N-benzyl-C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146059946
4-[[N-[(4-methylphenyl)methyl]-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid
CID 46347819
4-[[N-benzyl-C-[4-(2-fluorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146059950

Frequently Asked Questions

What is the IUPAC name of 4-[[C-[4-[(2R)-4-methylpentan-2-yl]piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid?
The IUPAC name of 4-[[C-[4-[(2R)-4-methylpentan-2-yl]piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid (CID 92711527) is 4-[[C-[4-[(2R)-4-methylpentan-2-yl]piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[C-[4-[(2R)-4-methylpentan-2-yl]piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid?
The canonical SMILES for 4-[[C-[4-[(2R)-4-methylpentan-2-yl]piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid is CC(C)C[C@@H](C)N1CCN(/C(=N\CCc2ccccc2)Nc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[[C-[4-[(2R)-4-methylpentan-2-yl]piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid?
The InChIKey is LTJSGCVOSBEOTE-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H36N4O2/c1-20(2)19-21(3)29-15-17-30(18-16-29)26(27-14-13-22-7-5-4-6-8-22)28-24-11-9-23(10-12-24)25(31)32/h4-12,20-21H,13-19H2,1-3H3,(H,27,28)(H,31,32)/t21-/m1/s1.
What are the key properties of 4-[[C-[4-[(2R)-4-methylpentan-2-yl]piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid?
4-[[C-[4-[(2R)-4-methylpentan-2-yl]piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid has a molecular weight of 436.60 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[C-[4-[(2R)-4-methylpentan-2-yl]piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid is sourced from PubChem (CID 92711527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).