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

C24H29FN4O3 — CID 50800983

IUPAC3-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid
SMILESO=C(O)c1cccc(N/C(=N/CC2CCCO2)N2CCN(Cc3ccccc3F)CC2)c1
InChIInChI=1S/C24H29FN4O3/c25-22-9-2-1-5-19(22)17-28-10-12-29(13-11-28)24(26-16-21-8-4-14-32-21)27-20-7-3-6-18(15-20)23(30)31/h1-3,5-7,9,15,21H,4,8,10-14,16-17H2,(H,26,27)(H,30,31)
InChIKeyIIPOCZMOOSRIKI-UHFFFAOYSA-N
MW440.52 g/mol
LogP3.29
Rot. Bonds6

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

3-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid (PubChem CID 50800983) has the molecular formula C24H29FN4O3 and a molecular weight of 440.52 g/mol. Its IUPAC name is 3-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid
PubChem CID50800983
Molecular FormulaC24H29FN4O3
Molecular Weight440.52 g/mol
Exact Mass440.22
IUPAC Name3-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid
SMILESO=C(O)c1cccc(N/C(=N/CC2CCCO2)N2CCN(Cc3ccccc3F)CC2)c1
InChIInChI=1S/C24H29FN4O3/c25-22-9-2-1-5-19(22)17-28-10-12-29(13-11-28)24(26-16-21-8-4-14-32-21)27-20-7-3-6-18(15-20)23(30)31/h1-3,5-7,9,15,21H,4,8,10-14,16-17H2,(H,26,27)(H,30,31)
InChIKeyIIPOCZMOOSRIKI-UHFFFAOYSA-N
XLogP3.29
TPSA77.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.29
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-[[C-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid
CID 50800934
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-chlorophenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid
CID 50801073
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
N-[(2-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113105421
N-[3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide
CID 30476118
4-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid
CID 46347890
4-[[C-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid
CID 46347768
4-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid
CID 46347764
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-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060138

Frequently Asked Questions

What is the IUPAC name of 3-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid?
The IUPAC name of 3-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid (CID 50800983) is 3-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid?
The canonical SMILES for 3-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid is O=C(O)c1cccc(N/C(=N/CC2CCCO2)N2CCN(Cc3ccccc3F)CC2)c1.
What is the InChIKey of 3-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid?
The InChIKey is IIPOCZMOOSRIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O3/c25-22-9-2-1-5-19(22)17-28-10-12-29(13-11-28)24(26-16-21-8-4-14-32-21)27-20-7-3-6-18(15-20)23(30)31/h1-3,5-7,9,15,21H,4,8,10-14,16-17H2,(H,26,27)(H,30,31).
What are the key properties of 3-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid?
3-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid has a molecular weight of 440.52 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid is sourced from PubChem (CID 50800983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).