3-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)carbonimidoyl]amino]benzoic acid

C23H30N4O4 — CID 46354165

IUPAC3-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)carbonimidoyl]amino]benzoic acid
SMILESCOCCC/N=C(/Nc1cccc(C(=O)O)c1)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C23H30N4O4/c1-30-16-4-11-24-23(25-19-6-3-5-18(17-19)22(28)29)27-14-12-26(13-15-27)20-7-9-21(31-2)10-8-20/h3,5-10,17H,4,11-16H2,1-2H3,(H,24,25)(H,28,29)
InChIKeyGRIPNRFLRFSCNI-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.02
Rot. Bonds8

About 3-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)carbonimidoyl]amino]benzoic acid

3-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)carbonimidoyl]amino]benzoic acid (PubChem CID 46354165) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is 3-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)carbonimidoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)carbonimidoyl]amino]benzoic acid
PubChem CID46354165
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Name3-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)carbonimidoyl]amino]benzoic acid
SMILESCOCCC/N=C(/Nc1cccc(C(=O)O)c1)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C23H30N4O4/c1-30-16-4-11-24-23(25-19-6-3-5-18(17-19)22(28)29)27-14-12-26(13-15-27)20-7-9-21(31-2)10-8-20/h3,5-10,17H,4,11-16H2,1-2H3,(H,24,25)(H,28,29)
InChIKeyGRIPNRFLRFSCNI-UHFFFAOYSA-N
XLogP3.02
TPSA86.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[N-(3-ethoxypropyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060169
3-[[C-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(3-methoxypropyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060154
3-[[N-(3-methoxypropyl)-C-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060266
3-[[N-(3-ethoxypropyl)-C-[4-(2-methoxyphenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060159
3-[[N-(3-ethoxypropyl)-C-(4-propylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid
CID 50801160
N-[3-[[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide
CID 111243191
tert-butyl N-[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]carbamate
CID 9272112
3-[[N-benzyl-C-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid
CID 50801139
3-[[C-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-N-(3-ethoxypropyl)carbonimidoyl]amino]benzoic acid
CID 50800977
3-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-(3-ethoxypropyl)carbonimidoyl]amino]benzoic acid
CID 50800938
N'-(3-ethoxypropyl)-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111242079
N-(3-acetylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 7935502

Frequently Asked Questions

What is the IUPAC name of 3-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)carbonimidoyl]amino]benzoic acid?
The IUPAC name of 3-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)carbonimidoyl]amino]benzoic acid (CID 46354165) is 3-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)carbonimidoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)carbonimidoyl]amino]benzoic acid?
The canonical SMILES for 3-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)carbonimidoyl]amino]benzoic acid is COCCC/N=C(/Nc1cccc(C(=O)O)c1)N1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of 3-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)carbonimidoyl]amino]benzoic acid?
The InChIKey is GRIPNRFLRFSCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-30-16-4-11-24-23(25-19-6-3-5-18(17-19)22(28)29)27-14-12-26(13-15-27)20-7-9-21(31-2)10-8-20/h3,5-10,17H,4,11-16H2,1-2H3,(H,24,25)(H,28,29).
What are the key properties of 3-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)carbonimidoyl]amino]benzoic acid?
3-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)carbonimidoyl]amino]benzoic acid has a molecular weight of 426.52 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)carbonimidoyl]amino]benzoic acid is sourced from PubChem (CID 46354165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).