2-hydroxy-4-(2-methoxyethoxymethylamino)-3-[[4-(methylaminomethyl)phenyl]methyl]-N-methylidene-1,2-dihydroimidazole-5-carboximidamide

C18H28N6O3 — CID 139570488

IUPAC2-hydroxy-4-(2-methoxyethoxymethylamino)-3-[[4-(methylaminomethyl)phenyl]methyl]-N-methylidene-1,2-dihydroimidazole-5-carboximidamide
SMILES[H]/N=C(\N=C)C1=C(NCOCCOC)N(Cc2ccc(CNC)cc2)C(O)N1
InChIInChI=1S/C18H28N6O3/c1-20-10-13-4-6-14(7-5-13)11-24-17(22-12-27-9-8-26-3)15(16(19)21-2)23-18(24)25/h4-7,18-20,22-23,25H,2,8-12H2,1,3H3/b19-16-
InChIKeyVBFZFIMFTSDLJM-MNDPQUGUSA-N
MW376.46 g/mol
LogP0.14
Rot. Bonds11

About 2-hydroxy-4-(2-methoxyethoxymethylamino)-3-[[4-(methylaminomethyl)phenyl]methyl]-N-methylidene-1,2-dihydroimidazole-5-carboximidamide

2-hydroxy-4-(2-methoxyethoxymethylamino)-3-[[4-(methylaminomethyl)phenyl]methyl]-N-methylidene-1,2-dihydroimidazole-5-carboximidamide (PubChem CID 139570488) has the molecular formula C18H28N6O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-hydroxy-4-(2-methoxyethoxymethylamino)-3-[[4-(methylaminomethyl)phenyl]methyl]-N-methylidene-1,2-dihydroimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-hydroxy-4-(2-methoxyethoxymethylamino)-3-[[4-(methylaminomethyl)phenyl]methyl]-N-methylidene-1,2-dihydroimidazole-5-carboximidamide
PubChem CID139570488
Molecular FormulaC18H28N6O3
Molecular Weight376.46 g/mol
Exact Mass376.22
IUPAC Name2-hydroxy-4-(2-methoxyethoxymethylamino)-3-[[4-(methylaminomethyl)phenyl]methyl]-N-methylidene-1,2-dihydroimidazole-5-carboximidamide
SMILES[H]/N=C(\N=C)C1=C(NCOCCOC)N(Cc2ccc(CNC)cc2)C(O)N1
InChIInChI=1S/C18H28N6O3/c1-20-10-13-4-6-14(7-5-13)11-24-17(22-12-27-9-8-26-3)15(16(19)21-2)23-18(24)25/h4-7,18-20,22-23,25H,2,8-12H2,1,3H3/b19-16-
InChIKeyVBFZFIMFTSDLJM-MNDPQUGUSA-N
XLogP0.14
TPSA114.23 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 50.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-(2-methoxyethoxymethylamino)-3-[[4-(methylaminomethyl)phenyl]methyl]-N-methylidene-1,2-dihydroimidazole-5-carboximidamide?
The IUPAC name of 2-hydroxy-4-(2-methoxyethoxymethylamino)-3-[[4-(methylaminomethyl)phenyl]methyl]-N-methylidene-1,2-dihydroimidazole-5-carboximidamide (CID 139570488) is 2-hydroxy-4-(2-methoxyethoxymethylamino)-3-[[4-(methylaminomethyl)phenyl]methyl]-N-methylidene-1,2-dihydroimidazole-5-carboximidamide.
What is the SMILES notation for 2-hydroxy-4-(2-methoxyethoxymethylamino)-3-[[4-(methylaminomethyl)phenyl]methyl]-N-methylidene-1,2-dihydroimidazole-5-carboximidamide?
The canonical SMILES for 2-hydroxy-4-(2-methoxyethoxymethylamino)-3-[[4-(methylaminomethyl)phenyl]methyl]-N-methylidene-1,2-dihydroimidazole-5-carboximidamide is [H]/N=C(\N=C)C1=C(NCOCCOC)N(Cc2ccc(CNC)cc2)C(O)N1.
What is the InChIKey of 2-hydroxy-4-(2-methoxyethoxymethylamino)-3-[[4-(methylaminomethyl)phenyl]methyl]-N-methylidene-1,2-dihydroimidazole-5-carboximidamide?
The InChIKey is VBFZFIMFTSDLJM-MNDPQUGUSA-N. The full InChI is InChI=1S/C18H28N6O3/c1-20-10-13-4-6-14(7-5-13)11-24-17(22-12-27-9-8-26-3)15(16(19)21-2)23-18(24)25/h4-7,18-20,22-23,25H,2,8-12H2,1,3H3/b19-16-.
What are the key properties of 2-hydroxy-4-(2-methoxyethoxymethylamino)-3-[[4-(methylaminomethyl)phenyl]methyl]-N-methylidene-1,2-dihydroimidazole-5-carboximidamide?
2-hydroxy-4-(2-methoxyethoxymethylamino)-3-[[4-(methylaminomethyl)phenyl]methyl]-N-methylidene-1,2-dihydroimidazole-5-carboximidamide has a molecular weight of 376.46 g/mol, XLogP of 0.14, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-(2-methoxyethoxymethylamino)-3-[[4-(methylaminomethyl)phenyl]methyl]-N-methylidene-1,2-dihydroimidazole-5-carboximidamide is sourced from PubChem (CID 139570488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).