N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide

C22H27N5O2 — CID 135607240

IUPACN-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
SMILESCCN(CC)c1ccc(/C=N/NC(=O)c2ccc3c(c2)nc(C)n3CC)c(O)c1
InChIInChI=1S/C22H27N5O2/c1-5-26(6-2)18-10-8-17(21(28)13-18)14-23-25-22(29)16-9-11-20-19(12-16)24-15(4)27(20)7-3/h8-14,28H,5-7H2,1-4H3,(H,25,29)/b23-14+
InChIKeyZPXLYZQSRQVHIR-OEAKJJBVSA-N
MW393.49 g/mol
LogP3.68
Rot. Bonds7

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

N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide (PubChem CID 135607240) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
PubChem CID135607240
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC NameN-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
SMILESCCN(CC)c1ccc(/C=N/NC(=O)c2ccc3c(c2)nc(C)n3CC)c(O)c1
InChIInChI=1S/C22H27N5O2/c1-5-26(6-2)18-10-8-17(21(28)13-18)14-23-25-22(29)16-9-11-20-19(12-16)24-15(4)27(20)7-3/h8-14,28H,5-7H2,1-4H3,(H,25,29)/b23-14+
InChIKeyZPXLYZQSRQVHIR-OEAKJJBVSA-N
XLogP3.68
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.68
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
1-ethyl-N-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide
CID 135716156
1-ethyl-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzimidazole-5-carboxamide
CID 4680774
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
N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-4-fluorobenzamide
CID 135642474
1-ethyl-2-methyl-N-[[4-(N-methylanilino)phenyl]methylideneamino]benzimidazole-5-carboxamide
CID 4210674
4-[(Z)-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)hydrazinylidene]methyl]benzoic acid
CID 6085667
1-ethyl-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide
CID 6902346
1-ethyl-N-[(4-methoxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide
CID 2323425
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3,5-dihydroxybenzamide
CID 135472599
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]pyridine-4-carboxamide;hydrate
CID 139202887

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide (CID 135607240) is N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide is CCN(CC)c1ccc(/C=N/NC(=O)c2ccc3c(c2)nc(C)n3CC)c(O)c1.
What is the InChIKey of N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide?
The InChIKey is ZPXLYZQSRQVHIR-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-5-26(6-2)18-10-8-17(21(28)13-18)14-23-25-22(29)16-9-11-20-19(12-16)24-15(4)27(20)7-3/h8-14,28H,5-7H2,1-4H3,(H,25,29)/b23-14+.
What are the key properties of N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide?
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide has a molecular weight of 393.49 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 135607240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).