1-[4-[[1-(3-amino-2-ethanimidoylphenoxy)-2-methylpropan-2-yl]carbamoyl]-2-pyridinyl]imidazole-4-carboxylic acid

C22H24N6O4 — CID 123482274

IUPAC1-[4-[[1-(3-amino-2-ethanimidoylphenoxy)-2-methylpropan-2-yl]carbamoyl]-2-pyridinyl]imidazole-4-carboxylic acid
SMILES[H]/N=C(\C)c1c(N)cccc1OCC(C)(C)NC(=O)c1ccnc(-n2cnc(C(=O)O)c2)c1
InChIInChI=1S/C22H24N6O4/c1-13(23)19-15(24)5-4-6-17(19)32-11-22(2,3)27-20(29)14-7-8-25-18(9-14)28-10-16(21(30)31)26-12-28/h4-10,12,23H,11,24H2,1-3H3,(H,27,29)(H,30,31)/b23-13+
InChIKeyQOSGDWAKSWLXOI-YDZHTSKRSA-N
MW436.47 g/mol
LogP2.52
Rot. Bonds8

About 1-[4-[[1-(3-amino-2-ethanimidoylphenoxy)-2-methylpropan-2-yl]carbamoyl]-2-pyridinyl]imidazole-4-carboxylic acid

1-[4-[[1-(3-amino-2-ethanimidoylphenoxy)-2-methylpropan-2-yl]carbamoyl]-2-pyridinyl]imidazole-4-carboxylic acid (PubChem CID 123482274) has the molecular formula C22H24N6O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is 1-[4-[[1-(3-amino-2-ethanimidoylphenoxy)-2-methylpropan-2-yl]carbamoyl]-2-pyridinyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[1-(3-amino-2-ethanimidoylphenoxy)-2-methylpropan-2-yl]carbamoyl]-2-pyridinyl]imidazole-4-carboxylic acid
PubChem CID123482274
Molecular FormulaC22H24N6O4
Molecular Weight436.47 g/mol
Exact Mass436.19
IUPAC Name1-[4-[[1-(3-amino-2-ethanimidoylphenoxy)-2-methylpropan-2-yl]carbamoyl]-2-pyridinyl]imidazole-4-carboxylic acid
SMILES[H]/N=C(\C)c1c(N)cccc1OCC(C)(C)NC(=O)c1ccnc(-n2cnc(C(=O)O)c2)c1
InChIInChI=1S/C22H24N6O4/c1-13(23)19-15(24)5-4-6-17(19)32-11-22(2,3)27-20(29)14-7-8-25-18(9-14)28-10-16(21(30)31)26-12-28/h4-10,12,23H,11,24H2,1-3H3,(H,27,29)(H,30,31)/b23-13+
InChIKeyQOSGDWAKSWLXOI-YDZHTSKRSA-N
XLogP2.52
TPSA156.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-amino-2-ethanimidoylphenoxy)-2-methylpropan-2-yl]-2-ethoxypyridine-4-carboxamide
CID 123412297
N-[1-[(4-amino-1H-2,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-[4-(methylcarbamoyl)imidazol-1-yl]pyridine-4-carboxamide
CID 144688494
N-[1-(2-ethanimidoyl-3-methylphenoxy)-2-methylpropan-2-yl]-2-(methoxymethyl)pyridine-4-carboxamide
CID 123231712
N-[1-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-[4-(methylcarbamoyl)imidazol-1-yl]pyridine-4-carboxamide
CID 126505129
N-[1-(3-amino-2-carbamimidoylphenoxy)-2-methylpropan-2-yl]imidazo[1,2-a]pyridine-7-carboxamide
CID 123769245
N-[1-[(4-amino-2-oxo-1H-2λ4,1-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-pyrrolidin-1-ylpyridine-4-carboxamide
CID 144688388
N-[1-[(4-amino-1H-2,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-oxopyrrolidin-1-yl)pyridine-4-carboxamide
CID 144688411
N-[1-[(4-amino-1H-2,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2,5-dimethylimidazol-1-yl)pyridine-4-carboxamide
CID 144688458
N-[1-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2,4-dimethylimidazol-1-yl)pyridine-4-carboxamide
CID 90358305
N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 158725499
N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2,5-dimethylpyrrol-1-yl)pyridine-4-carboxamide
CID 174193424
N-[1-[(4-amino-2-methylidene-2-oxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(imidazol-1-ylmethyl)pyridine-4-carboxamide
CID 123171282

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-(3-amino-2-ethanimidoylphenoxy)-2-methylpropan-2-yl]carbamoyl]-2-pyridinyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[4-[[1-(3-amino-2-ethanimidoylphenoxy)-2-methylpropan-2-yl]carbamoyl]-2-pyridinyl]imidazole-4-carboxylic acid (CID 123482274) is 1-[4-[[1-(3-amino-2-ethanimidoylphenoxy)-2-methylpropan-2-yl]carbamoyl]-2-pyridinyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-[[1-(3-amino-2-ethanimidoylphenoxy)-2-methylpropan-2-yl]carbamoyl]-2-pyridinyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[4-[[1-(3-amino-2-ethanimidoylphenoxy)-2-methylpropan-2-yl]carbamoyl]-2-pyridinyl]imidazole-4-carboxylic acid is [H]/N=C(\C)c1c(N)cccc1OCC(C)(C)NC(=O)c1ccnc(-n2cnc(C(=O)O)c2)c1.
What is the InChIKey of 1-[4-[[1-(3-amino-2-ethanimidoylphenoxy)-2-methylpropan-2-yl]carbamoyl]-2-pyridinyl]imidazole-4-carboxylic acid?
The InChIKey is QOSGDWAKSWLXOI-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H24N6O4/c1-13(23)19-15(24)5-4-6-17(19)32-11-22(2,3)27-20(29)14-7-8-25-18(9-14)28-10-16(21(30)31)26-12-28/h4-10,12,23H,11,24H2,1-3H3,(H,27,29)(H,30,31)/b23-13+.
What are the key properties of 1-[4-[[1-(3-amino-2-ethanimidoylphenoxy)-2-methylpropan-2-yl]carbamoyl]-2-pyridinyl]imidazole-4-carboxylic acid?
1-[4-[[1-(3-amino-2-ethanimidoylphenoxy)-2-methylpropan-2-yl]carbamoyl]-2-pyridinyl]imidazole-4-carboxylic acid has a molecular weight of 436.47 g/mol, XLogP of 2.52, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-(3-amino-2-ethanimidoylphenoxy)-2-methylpropan-2-yl]carbamoyl]-2-pyridinyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 123482274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).