3-[[N-benzyl-C-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid

C27H28FN5O3 — CID 50801198

IUPAC3-[[N-benzyl-C-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid
SMILESO=C(CN1CCN(/C(=N\Cc2ccccc2)Nc2cccc(C(=O)O)c2)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C27H28FN5O3/c28-22-9-11-23(12-10-22)30-25(34)19-32-13-15-33(16-14-32)27(29-18-20-5-2-1-3-6-20)31-24-8-4-7-21(17-24)26(35)36/h1-12,17H,13-16,18-19H2,(H,29,31)(H,30,34)(H,35,36)
InChIKeyYJPGEKLRXZRQMU-UHFFFAOYSA-N
MW489.55 g/mol
LogP3.75
Rot. Bonds7

About 3-[[N-benzyl-C-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid

3-[[N-benzyl-C-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid (PubChem CID 50801198) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is 3-[[N-benzyl-C-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[N-benzyl-C-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid
PubChem CID50801198
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC Name3-[[N-benzyl-C-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid
SMILESO=C(CN1CCN(/C(=N\Cc2ccccc2)Nc2cccc(C(=O)O)c2)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C27H28FN5O3/c28-22-9-11-23(12-10-22)30-25(34)19-32-13-15-33(16-14-32)27(29-18-20-5-2-1-3-6-20)31-24-8-4-7-21(17-24)26(35)36/h1-12,17H,13-16,18-19H2,(H,29,31)(H,30,34)(H,35,36)
InChIKeyYJPGEKLRXZRQMU-UHFFFAOYSA-N
XLogP3.75
TPSA97.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 53.75
H-Bond Donors ≤ 53
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

3-[[N-benzyl-C-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid
CID 50801139
2-[4-(3-acetamidobenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9021927
3-[[N-benzyl-C-[4-(2-cyanoethyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060240
3-[[N-benzyl-C-[4-(2-chlorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid
CID 50801008
2-(4-benzylpiperazin-1-yl)-N-(4-fluorophenyl)acetamide
CID 847262
3-[[C-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060342
4-[2-(3-fluoroanilino)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide
CID 17397265
4-[[C-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060134
N-(4-fluorophenyl)-2-[4-[2-(3-methylanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 9435872
4-[[N-[(4-fluorophenyl)methyl]-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid
CID 46347828
N-(4-fluorophenyl)-2-[4-(3-iodobenzoyl)piperazin-1-yl]acetamide
CID 27849909
N-(4-fluorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetamide
CID 27849975

Frequently Asked Questions

What is the IUPAC name of 3-[[N-benzyl-C-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid?
The IUPAC name of 3-[[N-benzyl-C-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid (CID 50801198) is 3-[[N-benzyl-C-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[N-benzyl-C-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid?
The canonical SMILES for 3-[[N-benzyl-C-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid is O=C(CN1CCN(/C(=N\Cc2ccccc2)Nc2cccc(C(=O)O)c2)CC1)Nc1ccc(F)cc1.
What is the InChIKey of 3-[[N-benzyl-C-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid?
The InChIKey is YJPGEKLRXZRQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3/c28-22-9-11-23(12-10-22)30-25(34)19-32-13-15-33(16-14-32)27(29-18-20-5-2-1-3-6-20)31-24-8-4-7-21(17-24)26(35)36/h1-12,17H,13-16,18-19H2,(H,29,31)(H,30,34)(H,35,36).
What are the key properties of 3-[[N-benzyl-C-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid?
3-[[N-benzyl-C-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid has a molecular weight of 489.55 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-benzyl-C-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid is sourced from PubChem (CID 50801198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).