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

C23H27ClN4O3 — CID 50801073

IUPAC3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid
SMILESO=C(O)c1cccc(N/C(=N/CC2CCCO2)N2CCN(c3ccccc3Cl)CC2)c1
InChIInChI=1S/C23H27ClN4O3/c24-20-8-1-2-9-21(20)27-10-12-28(13-11-27)23(25-16-19-7-4-14-31-19)26-18-6-3-5-17(15-18)22(29)30/h1-3,5-6,8-9,15,19H,4,7,10-14,16H2,(H,25,26)(H,29,30)
InChIKeyOIOZUWLODHEPPC-UHFFFAOYSA-N
MW442.95 g/mol
LogP3.81
Rot. Bonds5

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

3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid (PubChem CID 50801073) has the molecular formula C23H27ClN4O3 and a molecular weight of 442.95 g/mol. Its IUPAC name is 3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid
PubChem CID50801073
Molecular FormulaC23H27ClN4O3
Molecular Weight442.95 g/mol
Exact Mass442.18
IUPAC Name3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid
SMILESO=C(O)c1cccc(N/C(=N/CC2CCCO2)N2CCN(c3ccccc3Cl)CC2)c1
InChIInChI=1S/C23H27ClN4O3/c24-20-8-1-2-9-21(20)27-10-12-28(13-11-27)23(25-16-19-7-4-14-31-19)26-18-6-3-5-17(15-18)22(29)30/h1-3,5-6,8-9,15,19H,4,7,10-14,16H2,(H,25,26)(H,29,30)
InChIKeyOIOZUWLODHEPPC-UHFFFAOYSA-N
XLogP3.81
TPSA77.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 53.81
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

3-[[N-[[(2S)-oxolan-2-yl]methyl]-C-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid
CID 94081246
3-[[N-benzyl-C-[4-(2-chlorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid
CID 50801008
3-[[N-(oxolan-2-ylmethyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid
CID 50801072
3-[[N-[[(2S)-oxolan-2-yl]methyl]-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid
CID 94081226
3-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid
CID 50800983
3-[[C-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid
CID 50800934
4-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid
CID 46347764
3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060285
N-[3-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 46559932
3-[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid
CID 46354188
N-ethyl-4-(2-hydroxyphenyl)-N'-(oxolan-2-ylmethyl)piperazine-1-carboximidamide
CID 111186184
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;dihydrochloride
CID 119827710

Frequently Asked Questions

What is the IUPAC name of 3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid?
The IUPAC name of 3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid (CID 50801073) is 3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid?
The canonical SMILES for 3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid is O=C(O)c1cccc(N/C(=N/CC2CCCO2)N2CCN(c3ccccc3Cl)CC2)c1.
What is the InChIKey of 3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid?
The InChIKey is OIOZUWLODHEPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O3/c24-20-8-1-2-9-21(20)27-10-12-28(13-11-27)23(25-16-19-7-4-14-31-19)26-18-6-3-5-17(15-18)22(29)30/h1-3,5-6,8-9,15,19H,4,7,10-14,16H2,(H,25,26)(H,29,30).
What are the key properties of 3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid?
3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid has a molecular weight of 442.95 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid is sourced from PubChem (CID 50801073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).