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

C23H27N5O2 — CID 46347832

IUPAC4-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid
SMILESN#CCCN1CCN(/C(=N\CCc2ccccc2)Nc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C23H27N5O2/c24-12-4-14-27-15-17-28(18-16-27)23(25-13-11-19-5-2-1-3-6-19)26-21-9-7-20(8-10-21)22(29)30/h1-3,5-10H,4,11,13-18H2,(H,25,26)(H,29,30)
InChIKeyMIKOHTJUNVPKQD-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.93
Rot. Bonds7

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

4-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid (PubChem CID 46347832) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 4-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid
PubChem CID46347832
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name4-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid
SMILESN#CCCN1CCN(/C(=N\CCc2ccccc2)Nc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C23H27N5O2/c24-12-4-14-27-15-17-28(18-16-27)23(25-13-11-19-5-2-1-3-6-19)26-21-9-7-20(8-10-21)22(29)30/h1-3,5-10H,4,11,13-18H2,(H,25,26)(H,29,30)
InChIKeyMIKOHTJUNVPKQD-UHFFFAOYSA-N
XLogP2.93
TPSA91.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid
CID 46347831
4-[[N-(2-phenylethyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid
CID 46347748
4-[[C-[4-[(2R)-4-methylpentan-2-yl]piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid
CID 92711527
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
3-[[N-benzyl-C-[4-(2-cyanoethyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060240
4-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146059981
3-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-(3-ethoxypropyl)carbonimidoyl]amino]benzoic acid
CID 50800938
4-[[N-(2-phenylethyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid
CID 46347784
N-[4-[4-(2-phenylethyl)piperazine-1-carbonyl]phenyl]acetamide
CID 41418625
[4-[4-(2-phenylethyl)piperazine-1-carbonyl]phenyl]urea
CID 134011762
4-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]benzoic acid
CID 61202930
N'-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-N-phenylpiperidine-1-carboximidamide
CID 119147661

Frequently Asked Questions

What is the IUPAC name of 4-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid?
The IUPAC name of 4-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid (CID 46347832) is 4-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid?
The canonical SMILES for 4-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid is N#CCCN1CCN(/C(=N\CCc2ccccc2)Nc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid?
The InChIKey is MIKOHTJUNVPKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c24-12-4-14-27-15-17-28(18-16-27)23(25-13-11-19-5-2-1-3-6-19)26-21-9-7-20(8-10-21)22(29)30/h1-3,5-10H,4,11,13-18H2,(H,25,26)(H,29,30).
What are the key properties of 4-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid?
4-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid has a molecular weight of 405.50 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid is sourced from PubChem (CID 46347832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).