N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide

C24H21N5O5 — CID 110527155

IUPACN-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
SMILESCCOc1c(OC)cc(/C=N/NC(=O)c2ccc3nc(-c4ccccc4)[nH]c3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H21N5O5/c1-3-34-22-20(29(31)32)11-15(12-21(22)33-2)14-25-28-24(30)17-9-10-18-19(13-17)27-23(26-18)16-7-5-4-6-8-16/h4-14H,3H2,1-2H3,(H,26,27)(H,28,30)/b25-14+
InChIKeyYAIMWNKACDCHDH-AFUMVMLFSA-N
MW459.46 g/mol
LogP4.31
Rot. Bonds8

About N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide

N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide (PubChem CID 110527155) has the molecular formula C24H21N5O5 and a molecular weight of 459.46 g/mol. Its IUPAC name is N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
PubChem CID110527155
Molecular FormulaC24H21N5O5
Molecular Weight459.46 g/mol
Exact Mass459.15
IUPAC NameN-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
SMILESCCOc1c(OC)cc(/C=N/NC(=O)c2ccc3nc(-c4ccccc4)[nH]c3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H21N5O5/c1-3-34-22-20(29(31)32)11-15(12-21(22)33-2)14-25-28-24(30)17-9-10-18-19(13-17)27-23(26-18)16-7-5-4-6-8-16/h4-14H,3H2,1-2H3,(H,26,27)(H,28,30)/b25-14+
InChIKeyYAIMWNKACDCHDH-AFUMVMLFSA-N
XLogP4.31
TPSA131.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
CID 110522849
N-[(E)-(2-nitrophenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
CID 110527226
N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-2-propan-2-ylsulfanyl-3H-benzimidazole-5-carboxamide
CID 110523018
2-(4-methoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 170838451
N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 110514733
2-(4-chlorophenyl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 170838447
N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
CID 170838403
4-hydroxy-N-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 110509401
2-(2-hydroxyphenyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 136781361
1-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylurea
CID 110508812
N-[(E)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-nitrobenzamide
CID 110506741
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 110506734

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide (CID 110527155) is N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide is CCOc1c(OC)cc(/C=N/NC(=O)c2ccc3nc(-c4ccccc4)[nH]c3c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide?
The InChIKey is YAIMWNKACDCHDH-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H21N5O5/c1-3-34-22-20(29(31)32)11-15(12-21(22)33-2)14-25-28-24(30)17-9-10-18-19(13-17)27-23(26-18)16-7-5-4-6-8-16/h4-14H,3H2,1-2H3,(H,26,27)(H,28,30)/b25-14+.
What are the key properties of N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide?
N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide has a molecular weight of 459.46 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 110527155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).