N-[3,5-bis(2-ethoxyethoxy)phenyl]-2-(7-nitrobenzimidazol-1-yl)acetamide

C23H28N4O7 — CID 69264166

IUPACN-[3,5-bis(2-ethoxyethoxy)phenyl]-2-(7-nitrobenzimidazol-1-yl)acetamide
SMILESCCOCCOc1cc(NC(=O)Cn2cnc3cccc([N+](=O)[O-])c32)cc(OCCOCC)c1
InChIInChI=1S/C23H28N4O7/c1-3-31-8-10-33-18-12-17(13-19(14-18)34-11-9-32-4-2)25-22(28)15-26-16-24-20-6-5-7-21(23(20)26)27(29)30/h5-7,12-14,16H,3-4,8-11,15H2,1-2H3,(H,25,28)
InChIKeyCKVSBPODLAQNHE-UHFFFAOYSA-N
MW472.50 g/mol
LogP3.41
Rot. Bonds14

About N-[3,5-bis(2-ethoxyethoxy)phenyl]-2-(7-nitrobenzimidazol-1-yl)acetamide

N-[3,5-bis(2-ethoxyethoxy)phenyl]-2-(7-nitrobenzimidazol-1-yl)acetamide (PubChem CID 69264166) has the molecular formula C23H28N4O7 and a molecular weight of 472.50 g/mol. Its IUPAC name is N-[3,5-bis(2-ethoxyethoxy)phenyl]-2-(7-nitrobenzimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[3,5-bis(2-ethoxyethoxy)phenyl]-2-(7-nitrobenzimidazol-1-yl)acetamide
PubChem CID69264166
Molecular FormulaC23H28N4O7
Molecular Weight472.50 g/mol
Exact Mass472.20
IUPAC NameN-[3,5-bis(2-ethoxyethoxy)phenyl]-2-(7-nitrobenzimidazol-1-yl)acetamide
SMILESCCOCCOc1cc(NC(=O)Cn2cnc3cccc([N+](=O)[O-])c32)cc(OCCOCC)c1
InChIInChI=1S/C23H28N4O7/c1-3-31-8-10-33-18-12-17(13-19(14-18)34-11-9-32-4-2)25-22(28)15-26-16-24-20-6-5-7-21(23(20)26)27(29)30/h5-7,12-14,16H,3-4,8-11,15H2,1-2H3,(H,25,28)
InChIKeyCKVSBPODLAQNHE-UHFFFAOYSA-N
XLogP3.41
TPSA126.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(1S)-1-[4-[(2S)-butan-2-yl]oxyphenyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide
CID 67499638
2-(7-bromobenzimidazol-1-yl)-N-(3,5-dimethoxyphenyl)acetamide
CID 11440680
N-(3,5-dimethoxyphenyl)-2-(7-ethynylbenzimidazol-1-yl)acetamide
CID 11544556
3-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-N-methylbenzimidazole-4-carboxamide
CID 11588709
N-[1-[4-[(2S)-but-3-yn-2-yl]oxyphenyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide
CID 23633529
2-(7-nitrobenzimidazol-1-yl)-N-[1-(5-propan-2-yloxy-2-pyridinyl)ethyl]acetamide
CID 23633741
N-[1-[5-chloro-6-(2-fluoroethoxy)-3-pyridinyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide
CID 23633892
N-[1-[4-[chloro(difluoro)methyl]phenyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide
CID 23633531
N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide
CID 11517656
2-(7-nitrobenzimidazol-1-yl)-N-[1-(6-propan-2-yloxy-3-pyridinyl)ethyl]acetamide
CID 23633746
N-[4-(2-ethoxyethoxy)phenyl]-2-nitrobenzamide
CID 17130519
2-[3-(2-ethoxyethoxy)anilino]-N-[3-(2-phenoxyethoxy)phenyl]acetamide
CID 54827581

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(2-ethoxyethoxy)phenyl]-2-(7-nitrobenzimidazol-1-yl)acetamide?
The IUPAC name of N-[3,5-bis(2-ethoxyethoxy)phenyl]-2-(7-nitrobenzimidazol-1-yl)acetamide (CID 69264166) is N-[3,5-bis(2-ethoxyethoxy)phenyl]-2-(7-nitrobenzimidazol-1-yl)acetamide.
What is the SMILES notation for N-[3,5-bis(2-ethoxyethoxy)phenyl]-2-(7-nitrobenzimidazol-1-yl)acetamide?
The canonical SMILES for N-[3,5-bis(2-ethoxyethoxy)phenyl]-2-(7-nitrobenzimidazol-1-yl)acetamide is CCOCCOc1cc(NC(=O)Cn2cnc3cccc([N+](=O)[O-])c32)cc(OCCOCC)c1.
What is the InChIKey of N-[3,5-bis(2-ethoxyethoxy)phenyl]-2-(7-nitrobenzimidazol-1-yl)acetamide?
The InChIKey is CKVSBPODLAQNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O7/c1-3-31-8-10-33-18-12-17(13-19(14-18)34-11-9-32-4-2)25-22(28)15-26-16-24-20-6-5-7-21(23(20)26)27(29)30/h5-7,12-14,16H,3-4,8-11,15H2,1-2H3,(H,25,28).
What are the key properties of N-[3,5-bis(2-ethoxyethoxy)phenyl]-2-(7-nitrobenzimidazol-1-yl)acetamide?
N-[3,5-bis(2-ethoxyethoxy)phenyl]-2-(7-nitrobenzimidazol-1-yl)acetamide has a molecular weight of 472.50 g/mol, XLogP of 3.41, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(2-ethoxyethoxy)phenyl]-2-(7-nitrobenzimidazol-1-yl)acetamide is sourced from PubChem (CID 69264166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).