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

C25H25ClN4O2 — CID 50801008

IUPAC3-[[N-benzyl-C-[4-(2-chlorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid
SMILESO=C(O)c1cccc(N/C(=N/Cc2ccccc2)N2CCN(c3ccccc3Cl)CC2)c1
InChIInChI=1S/C25H25ClN4O2/c26-22-11-4-5-12-23(22)29-13-15-30(16-14-29)25(27-18-19-7-2-1-3-8-19)28-21-10-6-9-20(17-21)24(31)32/h1-12,17H,13-16,18H2,(H,27,28)(H,31,32)
InChIKeyFTHDYOPKTRWNBD-UHFFFAOYSA-N
MW448.95 g/mol
LogP4.83
Rot. Bonds5

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

3-[[N-benzyl-C-[4-(2-chlorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid (PubChem CID 50801008) has the molecular formula C25H25ClN4O2 and a molecular weight of 448.95 g/mol. Its IUPAC name is 3-[[N-benzyl-C-[4-(2-chlorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[N-benzyl-C-[4-(2-chlorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid
PubChem CID50801008
Molecular FormulaC25H25ClN4O2
Molecular Weight448.95 g/mol
Exact Mass448.17
IUPAC Name3-[[N-benzyl-C-[4-(2-chlorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid
SMILESO=C(O)c1cccc(N/C(=N/Cc2ccccc2)N2CCN(c3ccccc3Cl)CC2)c1
InChIInChI=1S/C25H25ClN4O2/c26-22-11-4-5-12-23(22)29-13-15-30(16-14-29)25(27-18-19-7-2-1-3-8-19)28-21-10-6-9-20(17-21)24(31)32/h1-12,17H,13-16,18H2,(H,27,28)(H,31,32)
InChIKeyFTHDYOPKTRWNBD-UHFFFAOYSA-N
XLogP4.83
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 54.83
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

3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060285
3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid
CID 50801073
3-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid
CID 46354200
3-[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid
CID 46354188
3-[[C-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060342
3-[[N-benzyl-C-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid
CID 50801198
3-[[N-benzyl-C-[4-(2-cyanoethyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060240
4-[[N-benzyl-C-[4-(2-fluorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146059950
4-[[N-benzyl-C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146059946
N'-benzyl-N-phenylpyrrolidine-1-carboximidamide
CID 12889972
3-[[N-benzyl-C-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid
CID 50801139
4-[[N-benzyl-C-[4-(4-chlorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146059941

Frequently Asked Questions

What is the IUPAC name of 3-[[N-benzyl-C-[4-(2-chlorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid?
The IUPAC name of 3-[[N-benzyl-C-[4-(2-chlorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid (CID 50801008) is 3-[[N-benzyl-C-[4-(2-chlorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[N-benzyl-C-[4-(2-chlorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid?
The canonical SMILES for 3-[[N-benzyl-C-[4-(2-chlorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid is O=C(O)c1cccc(N/C(=N/Cc2ccccc2)N2CCN(c3ccccc3Cl)CC2)c1.
What is the InChIKey of 3-[[N-benzyl-C-[4-(2-chlorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid?
The InChIKey is FTHDYOPKTRWNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2/c26-22-11-4-5-12-23(22)29-13-15-30(16-14-29)25(27-18-19-7-2-1-3-8-19)28-21-10-6-9-20(17-21)24(31)32/h1-12,17H,13-16,18H2,(H,27,28)(H,31,32).
What are the key properties of 3-[[N-benzyl-C-[4-(2-chlorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid?
3-[[N-benzyl-C-[4-(2-chlorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid has a molecular weight of 448.95 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-benzyl-C-[4-(2-chlorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid is sourced from PubChem (CID 50801008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).