3-[[C-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid

C25H30N4O5 — CID 50800934

IUPAC3-[[C-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid
SMILESO=C(O)c1cccc(N/C(=N/CC2CCCO2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C25H30N4O5/c30-24(31)19-3-1-4-20(14-19)27-25(26-15-21-5-2-12-32-21)29-10-8-28(9-11-29)16-18-6-7-22-23(13-18)34-17-33-22/h1,3-4,6-7,13-14,21H,2,5,8-12,15-17H2,(H,26,27)(H,30,31)
InChIKeyAUZGIBUCZXPHJZ-UHFFFAOYSA-N
MW466.54 g/mol
LogP2.88
Rot. Bonds6

About 3-[[C-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid

3-[[C-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid (PubChem CID 50800934) has the molecular formula C25H30N4O5 and a molecular weight of 466.54 g/mol. Its IUPAC name is 3-[[C-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[C-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid
PubChem CID50800934
Molecular FormulaC25H30N4O5
Molecular Weight466.54 g/mol
Exact Mass466.22
IUPAC Name3-[[C-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid
SMILESO=C(O)c1cccc(N/C(=N/CC2CCCO2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C25H30N4O5/c30-24(31)19-3-1-4-20(14-19)27-25(26-15-21-5-2-12-32-21)29-10-8-28(9-11-29)16-18-6-7-22-23(13-18)34-17-33-22/h1,3-4,6-7,13-14,21H,2,5,8-12,15-17H2,(H,26,27)(H,30,31)
InChIKeyAUZGIBUCZXPHJZ-UHFFFAOYSA-N
XLogP2.88
TPSA95.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-fluorophenyl)methyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid
CID 50800983
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
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-bromophenyl)piperazine-1-carboxamide
CID 3570763
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)piperazine-1-carboxamide
CID 1079402
3-acetamido-N-[N-(1,3-benzodioxol-5-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50820214
N-[3-[[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-4-phenylbenzamide
CID 44527529
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxo-N-phenylpropanamide
CID 108950404
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]triazol-4-yl]methanone
CID 26326410
4-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chlorophenyl)methyl]piperazine-1-carboxamide
CID 110301206

Frequently Asked Questions

What is the IUPAC name of 3-[[C-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid?
The IUPAC name of 3-[[C-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid (CID 50800934) is 3-[[C-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[C-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid?
The canonical SMILES for 3-[[C-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid is O=C(O)c1cccc(N/C(=N/CC2CCCO2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1.
What is the InChIKey of 3-[[C-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid?
The InChIKey is AUZGIBUCZXPHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5/c30-24(31)19-3-1-4-20(14-19)27-25(26-15-21-5-2-12-32-21)29-10-8-28(9-11-29)16-18-6-7-22-23(13-18)34-17-33-22/h1,3-4,6-7,13-14,21H,2,5,8-12,15-17H2,(H,26,27)(H,30,31).
What are the key properties of 3-[[C-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid?
3-[[C-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid has a molecular weight of 466.54 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[C-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid is sourced from PubChem (CID 50800934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).