3-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-(3-ethoxypropyl)carbonimidoyl]amino]benzoic acid

C20H29N5O3 — CID 50800938

IUPAC3-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-(3-ethoxypropyl)carbonimidoyl]amino]benzoic acid
SMILESCCOCCC/N=C(/Nc1cccc(C(=O)O)c1)N1CCN(CCC#N)CC1
InChIInChI=1S/C20H29N5O3/c1-2-28-15-5-9-22-20(23-18-7-3-6-17(16-18)19(26)27)25-13-11-24(12-14-25)10-4-8-21/h3,6-7,16H,2,4-5,9-15H2,1H3,(H,22,23)(H,26,27)
InChIKeyOCFHVTQPYFPBIK-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.11
Rot. Bonds9

About 3-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-(3-ethoxypropyl)carbonimidoyl]amino]benzoic acid

3-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-(3-ethoxypropyl)carbonimidoyl]amino]benzoic acid (PubChem CID 50800938) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is 3-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-(3-ethoxypropyl)carbonimidoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-(3-ethoxypropyl)carbonimidoyl]amino]benzoic acid
PubChem CID50800938
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC Name3-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-(3-ethoxypropyl)carbonimidoyl]amino]benzoic acid
SMILESCCOCCC/N=C(/Nc1cccc(C(=O)O)c1)N1CCN(CCC#N)CC1
InChIInChI=1S/C20H29N5O3/c1-2-28-15-5-9-22-20(23-18-7-3-6-17(16-18)19(26)27)25-13-11-24(12-14-25)10-4-8-21/h3,6-7,16H,2,4-5,9-15H2,1H3,(H,22,23)(H,26,27)
InChIKeyOCFHVTQPYFPBIK-UHFFFAOYSA-N
XLogP2.11
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.11
H-Bond Donors ≤ 52
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

3-[[N-(3-ethoxypropyl)-C-(4-propylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid
CID 50801160
3-[[C-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-N-(3-ethoxypropyl)carbonimidoyl]amino]benzoic acid
CID 50800977
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-cyanoethyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060240
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-methoxypropyl)-C-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid
CID 50801048
4-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid
CID 46347832
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-(4-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)carbonimidoyl]amino]benzoic acid
CID 46354165
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
4-[[N-(3-ethoxypropyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060043
4-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid
CID 46347831

Frequently Asked Questions

What is the IUPAC name of 3-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-(3-ethoxypropyl)carbonimidoyl]amino]benzoic acid?
The IUPAC name of 3-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-(3-ethoxypropyl)carbonimidoyl]amino]benzoic acid (CID 50800938) is 3-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-(3-ethoxypropyl)carbonimidoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-(3-ethoxypropyl)carbonimidoyl]amino]benzoic acid?
The canonical SMILES for 3-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-(3-ethoxypropyl)carbonimidoyl]amino]benzoic acid is CCOCCC/N=C(/Nc1cccc(C(=O)O)c1)N1CCN(CCC#N)CC1.
What is the InChIKey of 3-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-(3-ethoxypropyl)carbonimidoyl]amino]benzoic acid?
The InChIKey is OCFHVTQPYFPBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-2-28-15-5-9-22-20(23-18-7-3-6-17(16-18)19(26)27)25-13-11-24(12-14-25)10-4-8-21/h3,6-7,16H,2,4-5,9-15H2,1H3,(H,22,23)(H,26,27).
What are the key properties of 3-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-(3-ethoxypropyl)carbonimidoyl]amino]benzoic acid?
3-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-(3-ethoxypropyl)carbonimidoyl]amino]benzoic acid has a molecular weight of 387.48 g/mol, XLogP of 2.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-(3-ethoxypropyl)carbonimidoyl]amino]benzoic acid is sourced from PubChem (CID 50800938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).