1-ethyl-N-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide

C21H24N4O3 — CID 135716156

IUPAC1-ethyl-N-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide
SMILESCCCOc1ccc(/C=N/NC(=O)c2ccc3c(c2)nc(C)n3CC)c(O)c1
InChIInChI=1S/C21H24N4O3/c1-4-10-28-17-8-6-16(20(26)12-17)13-22-24-21(27)15-7-9-19-18(11-15)23-14(3)25(19)5-2/h6-9,11-13,26H,4-5,10H2,1-3H3,(H,24,27)/b22-13+
InChIKeyQNGFUOVHPJXJTL-LPYMAVHISA-N
MW380.45 g/mol
LogP3.62
Rot. Bonds7

About 1-ethyl-N-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide

1-ethyl-N-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide (PubChem CID 135716156) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 1-ethyl-N-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide
PubChem CID135716156
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name1-ethyl-N-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide
SMILESCCCOc1ccc(/C=N/NC(=O)c2ccc3c(c2)nc(C)n3CC)c(O)c1
InChIInChI=1S/C21H24N4O3/c1-4-10-28-17-8-6-16(20(26)12-17)13-22-24-21(27)15-7-9-19-18(11-15)23-14(3)25(19)5-2/h6-9,11-13,26H,4-5,10H2,1-3H3,(H,24,27)/b22-13+
InChIKeyQNGFUOVHPJXJTL-LPYMAVHISA-N
XLogP3.62
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-N-[(2-hydroxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide
CID 2641917
N-[(4-butoxyphenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 3485700
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 135607240
1-ethyl-N-[(4-methoxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide
CID 2323425
1-ethyl-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide
CID 136721256
N-[(2-bromophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 5235917
1-ethyl-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide
CID 6902346
1-ethyl-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzimidazole-5-carboxamide
CID 4680774
4-[(Z)-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)hydrazinylidene]methyl]benzoic acid
CID 6085667
N-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 135591232
1-ethyl-2-methyl-N-[(2-nitrophenyl)methylideneamino]benzimidazole-5-carboxamide
CID 2588560
N-[(4-acetamidophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 2368148

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide?
The IUPAC name of 1-ethyl-N-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide (CID 135716156) is 1-ethyl-N-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 1-ethyl-N-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide is CCCOc1ccc(/C=N/NC(=O)c2ccc3c(c2)nc(C)n3CC)c(O)c1.
What is the InChIKey of 1-ethyl-N-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide?
The InChIKey is QNGFUOVHPJXJTL-LPYMAVHISA-N. The full InChI is InChI=1S/C21H24N4O3/c1-4-10-28-17-8-6-16(20(26)12-17)13-22-24-21(27)15-7-9-19-18(11-15)23-14(3)25(19)5-2/h6-9,11-13,26H,4-5,10H2,1-3H3,(H,24,27)/b22-13+.
What are the key properties of 1-ethyl-N-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide?
1-ethyl-N-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide has a molecular weight of 380.45 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 135716156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).