4-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid

C24H29ClN4O3 — CID 46347764

IUPAC4-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid
SMILESCc1ccc(Cl)cc1N1CCN(/C(=N\CC2CCCO2)Nc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C24H29ClN4O3/c1-17-4-7-19(25)15-22(17)28-10-12-29(13-11-28)24(26-16-21-3-2-14-32-21)27-20-8-5-18(6-9-20)23(30)31/h4-9,15,21H,2-3,10-14,16H2,1H3,(H,26,27)(H,30,31)
InChIKeyJMKJFAWMOWPUPW-UHFFFAOYSA-N
MW456.97 g/mol
LogP4.12
Rot. Bonds5

About 4-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid

4-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid (PubChem CID 46347764) has the molecular formula C24H29ClN4O3 and a molecular weight of 456.97 g/mol. Its IUPAC name is 4-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid
PubChem CID46347764
Molecular FormulaC24H29ClN4O3
Molecular Weight456.97 g/mol
Exact Mass456.19
IUPAC Name4-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid
SMILESCc1ccc(Cl)cc1N1CCN(/C(=N\CC2CCCO2)Nc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C24H29ClN4O3/c1-17-4-7-19(25)15-22(17)28-10-12-29(13-11-28)24(26-16-21-3-2-14-32-21)27-20-8-5-18(6-9-20)23(30)31/h4-9,15,21H,2-3,10-14,16H2,1H3,(H,26,27)(H,30,31)
InChIKeyJMKJFAWMOWPUPW-UHFFFAOYSA-N
XLogP4.12
TPSA77.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.97
LogP ≤ 54.12
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-[[N-benzyl-C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146059946
3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid
CID 50801073
4-[[C-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid
CID 46347768
4-[[C-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060002
4-(5-chloro-2-methylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19655033
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
4-chloro-N-[N-(4-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50817284
3-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid
CID 46354200
N-(4-acetylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide
CID 19629994
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-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid
CID 50800983

Frequently Asked Questions

What is the IUPAC name of 4-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid?
The IUPAC name of 4-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid (CID 46347764) is 4-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid?
The canonical SMILES for 4-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid is Cc1ccc(Cl)cc1N1CCN(/C(=N\CC2CCCO2)Nc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid?
The InChIKey is JMKJFAWMOWPUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O3/c1-17-4-7-19(25)15-22(17)28-10-12-29(13-11-28)24(26-16-21-3-2-14-32-21)27-20-8-5-18(6-9-20)23(30)31/h4-9,15,21H,2-3,10-14,16H2,1H3,(H,26,27)(H,30,31).
What are the key properties of 4-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid?
4-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid has a molecular weight of 456.97 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid is sourced from PubChem (CID 46347764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).