2-amino-3-(ethyliminomethyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid

C19H28N4O4 — CID 176741560

IUPAC2-amino-3-(ethyliminomethyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
SMILESCC/N=C/c1c(N2CCN(C(=O)OC(C)(C)C)CC2)ccc(C(=O)O)c1N
InChIInChI=1S/C19H28N4O4/c1-5-21-12-14-15(7-6-13(16(14)20)17(24)25)22-8-10-23(11-9-22)18(26)27-19(2,3)4/h6-7,12H,5,8-11,20H2,1-4H3,(H,24,25)/b21-12+
InChIKeyZKOIGKRPMUQMHM-CIAFOILYSA-N
MW376.46 g/mol
LogP2.46
Rot. Bonds4

About 2-amino-3-(ethyliminomethyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid

2-amino-3-(ethyliminomethyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid (PubChem CID 176741560) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-amino-3-(ethyliminomethyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-amino-3-(ethyliminomethyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
PubChem CID176741560
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Name2-amino-3-(ethyliminomethyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
SMILESCC/N=C/c1c(N2CCN(C(=O)OC(C)(C)C)CC2)ccc(C(=O)O)c1N
InChIInChI=1S/C19H28N4O4/c1-5-21-12-14-15(7-6-13(16(14)20)17(24)25)22-8-10-23(11-9-22)18(26)27-19(2,3)4/h6-7,12H,5,8-11,20H2,1-4H3,(H,24,25)/b21-12+
InChIKeyZKOIGKRPMUQMHM-CIAFOILYSA-N
XLogP2.46
TPSA108.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[3-amino-4-carbamoyl-2-(2-methoxyethyliminomethyl)phenyl]piperazine-1-carboxylate
CID 176741555
tert-butyl 4-[3-amino-4-[(8-chloro-2-methylimidazo[1,2-a]pyrazin-6-yl)carbamoyl]-2-(ethyliminomethyl)phenyl]piperazine-1-carboxylate
CID 176741514
tert-butyl 4-[3-amino-4-methoxycarbonyl-2-(oxetan-3-yliminomethyl)phenyl]piperazine-1-carboxylate
CID 176741633
2-formyl-3-(2-methoxyethoxy)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 134582851
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 66765352
tert-butyl 4-(4-amino-2,3-dimethylphenyl)piperazine-1-carboxylate
CID 70581857
tert-butyl 4-[3-amino-4-[[8-fluoro-2-(hydroxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]carbamoyl]-2-(methyliminomethyl)phenyl]piperazine-1-carboxylate
CID 176741526
tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate
CID 177246071
tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate;ethane
CID 177246070
3-methoxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cinnoline-8-carboxylic acid
CID 167500348
2,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 135346608

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(ethyliminomethyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 2-amino-3-(ethyliminomethyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid (CID 176741560) is 2-amino-3-(ethyliminomethyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 2-amino-3-(ethyliminomethyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 2-amino-3-(ethyliminomethyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid is CC/N=C/c1c(N2CCN(C(=O)OC(C)(C)C)CC2)ccc(C(=O)O)c1N.
What is the InChIKey of 2-amino-3-(ethyliminomethyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid?
The InChIKey is ZKOIGKRPMUQMHM-CIAFOILYSA-N. The full InChI is InChI=1S/C19H28N4O4/c1-5-21-12-14-15(7-6-13(16(14)20)17(24)25)22-8-10-23(11-9-22)18(26)27-19(2,3)4/h6-7,12H,5,8-11,20H2,1-4H3,(H,24,25)/b21-12+.
What are the key properties of 2-amino-3-(ethyliminomethyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid?
2-amino-3-(ethyliminomethyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid has a molecular weight of 376.46 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(ethyliminomethyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 176741560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).