3-[[N-benzyl-C-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid

C25H33N5O4 — CID 50801139

IUPAC3-[[N-benzyl-C-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid
SMILESCOCCCNC(=O)CN1CCN(/C(=N\Cc2ccccc2)Nc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C25H33N5O4/c1-34-16-6-11-26-23(31)19-29-12-14-30(15-13-29)25(27-18-20-7-3-2-4-8-20)28-22-10-5-9-21(17-22)24(32)33/h2-5,7-10,17H,6,11-16,18-19H2,1H3,(H,26,31)(H,27,28)(H,32,33)
InChIKeyABGWSOYTXQSNCA-UHFFFAOYSA-N
MW467.57 g/mol
LogP2.12
Rot. Bonds10

About 3-[[N-benzyl-C-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid

3-[[N-benzyl-C-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid (PubChem CID 50801139) has the molecular formula C25H33N5O4 and a molecular weight of 467.57 g/mol. Its IUPAC name is 3-[[N-benzyl-C-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[N-benzyl-C-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid
PubChem CID50801139
Molecular FormulaC25H33N5O4
Molecular Weight467.57 g/mol
Exact Mass467.25
IUPAC Name3-[[N-benzyl-C-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid
SMILESCOCCCNC(=O)CN1CCN(/C(=N\Cc2ccccc2)Nc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C25H33N5O4/c1-34-16-6-11-26-23(31)19-29-12-14-30(15-13-29)25(27-18-20-7-3-2-4-8-20)28-22-10-5-9-21(17-22)24(32)33/h2-5,7-10,17H,6,11-16,18-19H2,1H3,(H,26,31)(H,27,28)(H,32,33)
InChIKeyABGWSOYTXQSNCA-UHFFFAOYSA-N
XLogP2.12
TPSA106.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

4-[[C-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060118
3-[[N-(3-methoxypropyl)-C-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid
CID 50801048
3-[[N-benzyl-C-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid
CID 50801198
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
2-[[N-benzyl-C-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111412119
N-(3-methoxypropyl)-2-[4-[4-(phenylcarbamoylamino)benzoyl]piperazin-1-yl]acetamide
CID 55429139
N-(3-methoxypropyl)-2-[4-[2-oxo-2-(phenylcarbamoylamino)ethyl]piperazin-1-yl]acetamide
CID 24507369
3-[[N-benzyl-C-[4-(2-cyanoethyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060240
3-[[C-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-N-(3-ethoxypropyl)carbonimidoyl]amino]benzoic acid
CID 50800977
N-[3-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 55543425
3-benzamido-4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 46285353
3-[[N-benzyl-C-[4-(2-chlorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid
CID 50801008

Frequently Asked Questions

What is the IUPAC name of 3-[[N-benzyl-C-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid?
The IUPAC name of 3-[[N-benzyl-C-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid (CID 50801139) is 3-[[N-benzyl-C-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[N-benzyl-C-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid?
The canonical SMILES for 3-[[N-benzyl-C-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid is COCCCNC(=O)CN1CCN(/C(=N\Cc2ccccc2)Nc2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-[[N-benzyl-C-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid?
The InChIKey is ABGWSOYTXQSNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O4/c1-34-16-6-11-26-23(31)19-29-12-14-30(15-13-29)25(27-18-20-7-3-2-4-8-20)28-22-10-5-9-21(17-22)24(32)33/h2-5,7-10,17H,6,11-16,18-19H2,1H3,(H,26,31)(H,27,28)(H,32,33).
What are the key properties of 3-[[N-benzyl-C-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid?
3-[[N-benzyl-C-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid has a molecular weight of 467.57 g/mol, XLogP of 2.12, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-benzyl-C-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid is sourced from PubChem (CID 50801139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).