3-[[N-(3-methoxypropyl)-C-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid

C21H33N5O4 — CID 50801048

IUPAC3-[[N-(3-methoxypropyl)-C-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid
SMILESCOCCC/N=C(/Nc1cccc(C(=O)O)c1)N1CCN(CC(=O)NC(C)C)CC1
InChIInChI=1S/C21H33N5O4/c1-16(2)23-19(27)15-25-9-11-26(12-10-25)21(22-8-5-13-30-3)24-18-7-4-6-17(14-18)20(28)29/h4,6-7,14,16H,5,8-13,15H2,1-3H3,(H,22,24)(H,23,27)(H,28,29)
InChIKeyMAFKGHDSLPHESQ-UHFFFAOYSA-N
MW419.53 g/mol
LogP1.33
Rot. Bonds9

About 3-[[N-(3-methoxypropyl)-C-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid

3-[[N-(3-methoxypropyl)-C-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid (PubChem CID 50801048) has the molecular formula C21H33N5O4 and a molecular weight of 419.53 g/mol. Its IUPAC name is 3-[[N-(3-methoxypropyl)-C-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[N-(3-methoxypropyl)-C-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid
PubChem CID50801048
Molecular FormulaC21H33N5O4
Molecular Weight419.53 g/mol
Exact Mass419.25
IUPAC Name3-[[N-(3-methoxypropyl)-C-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid
SMILESCOCCC/N=C(/Nc1cccc(C(=O)O)c1)N1CCN(CC(=O)NC(C)C)CC1
InChIInChI=1S/C21H33N5O4/c1-16(2)23-19(27)15-25-9-11-26(12-10-25)21(22-8-5-13-30-3)24-18-7-4-6-17(14-18)20(28)29/h4,6-7,14,16H,5,8-13,15H2,1-3H3,(H,22,24)(H,23,27)(H,28,29)
InChIKeyMAFKGHDSLPHESQ-UHFFFAOYSA-N
XLogP1.33
TPSA106.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 51.33
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'}

Analyze 3-[[N-(3-methoxypropyl)-C-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[[C-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-N-(3-ethoxypropyl)carbonimidoyl]amino]benzoic acid
CID 50800977
3-[[N-benzyl-C-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid
CID 50801139
3-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)carbonimidoyl]amino]benzoic acid
CID 46354165
3-[[N-(3-ethoxypropyl)-C-(4-propylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid
CID 50801160
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-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-(3-ethoxypropyl)carbonimidoyl]amino]benzoic acid
CID 50800938
3-[[N-(3-ethoxypropyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060169
3-[[N-benzyl-C-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid
CID 50801198
4-[[N-(3-methoxypropyl)-C-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060127
3-[[N-(3-ethoxypropyl)-C-[4-(2-methoxyphenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060159
N-[3-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl]cyclohexanecarboxamide
CID 55650668

Frequently Asked Questions

What is the IUPAC name of 3-[[N-(3-methoxypropyl)-C-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid?
The IUPAC name of 3-[[N-(3-methoxypropyl)-C-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid (CID 50801048) is 3-[[N-(3-methoxypropyl)-C-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[N-(3-methoxypropyl)-C-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid?
The canonical SMILES for 3-[[N-(3-methoxypropyl)-C-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid is COCCC/N=C(/Nc1cccc(C(=O)O)c1)N1CCN(CC(=O)NC(C)C)CC1.
What is the InChIKey of 3-[[N-(3-methoxypropyl)-C-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid?
The InChIKey is MAFKGHDSLPHESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O4/c1-16(2)23-19(27)15-25-9-11-26(12-10-25)21(22-8-5-13-30-3)24-18-7-4-6-17(14-18)20(28)29/h4,6-7,14,16H,5,8-13,15H2,1-3H3,(H,22,24)(H,23,27)(H,28,29).
What are the key properties of 3-[[N-(3-methoxypropyl)-C-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid?
3-[[N-(3-methoxypropyl)-C-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid has a molecular weight of 419.53 g/mol, XLogP of 1.33, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-(3-methoxypropyl)-C-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid is sourced from PubChem (CID 50801048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).