4-[2-[2-ethoxy-4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]ethyl]morpholine

C21H24N4O5 — CID 103596960

IUPAC4-[2-[2-ethoxy-4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]ethyl]morpholine
SMILESCCOc1cc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)ccc1OCCN1CCOCC1
InChIInChI=1S/C21H24N4O5/c1-2-29-20-13-15(3-6-19(20)30-12-9-24-7-10-28-11-8-24)21-22-17-5-4-16(25(26)27)14-18(17)23-21/h3-6,13-14H,2,7-12H2,1H3,(H,22,23)
InChIKeyNOEXSCFLHYIQPJ-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.25
Rot. Bonds8

About 4-[2-[2-ethoxy-4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]ethyl]morpholine

4-[2-[2-ethoxy-4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]ethyl]morpholine (PubChem CID 103596960) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is 4-[2-[2-ethoxy-4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[2-ethoxy-4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]ethyl]morpholine
PubChem CID103596960
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Name4-[2-[2-ethoxy-4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]ethyl]morpholine
SMILESCCOc1cc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)ccc1OCCN1CCOCC1
InChIInChI=1S/C21H24N4O5/c1-2-29-20-13-15(3-6-19(20)30-12-9-24-7-10-28-11-8-24)21-22-17-5-4-16(25(26)27)14-18(17)23-21/h3-6,13-14H,2,7-12H2,1H3,(H,22,23)
InChIKeyNOEXSCFLHYIQPJ-UHFFFAOYSA-N
XLogP3.25
TPSA102.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethoxyphenyl)-6-nitro-1H-benzimidazole
CID 110539368
1-[2-(2-morpholin-4-ylethoxy)-5-nitrophenyl]ethanol
CID 116541854
2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-6-nitro-1H-benzimidazole
CID 110533146
2-(3-chloro-4-ethoxy-5-methoxyphenyl)-6-nitro-1H-benzimidazole
CID 110535997
2-[2-methoxy-4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]acetohydrazide
CID 166593690
2-(3,4-diethoxyphenyl)-6-fluoro-1H-benzimidazole
CID 103597133
N-hydroxy-2-[4-(2-morpholin-4-ylethoxy)phenyl]-3H-benzimidazole-5-carboxamide
CID 122690240
N-(2-morpholin-4-ylethyl)-2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-amine
CID 135820230
2-methyl-4-(6-nitro-1H-benzimidazol-2-yl)aniline
CID 91686918
6-methyl-2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole
CID 110538074
4-[2-(5-nitroindazol-2-yl)ethyl]morpholine
CID 23936574
2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1H-benzimidazole
CID 19224198

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-ethoxy-4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]ethyl]morpholine?
The IUPAC name of 4-[2-[2-ethoxy-4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]ethyl]morpholine (CID 103596960) is 4-[2-[2-ethoxy-4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]ethyl]morpholine.
What is the SMILES notation for 4-[2-[2-ethoxy-4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]ethyl]morpholine?
The canonical SMILES for 4-[2-[2-ethoxy-4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]ethyl]morpholine is CCOc1cc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)ccc1OCCN1CCOCC1.
What is the InChIKey of 4-[2-[2-ethoxy-4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]ethyl]morpholine?
The InChIKey is NOEXSCFLHYIQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-2-29-20-13-15(3-6-19(20)30-12-9-24-7-10-28-11-8-24)21-22-17-5-4-16(25(26)27)14-18(17)23-21/h3-6,13-14H,2,7-12H2,1H3,(H,22,23).
What are the key properties of 4-[2-[2-ethoxy-4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]ethyl]morpholine?
4-[2-[2-ethoxy-4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]ethyl]morpholine has a molecular weight of 412.45 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-ethoxy-4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]ethyl]morpholine is sourced from PubChem (CID 103596960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).