N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-ethoxy-3-nitrobenzamide

C23H20N4O5 — CID 17093048

IUPACN-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)ccc2OC)cc1[N+](=O)[O-]
InChIInChI=1S/C23H20N4O5/c1-3-32-21-11-9-15(13-19(21)27(29)30)23(28)26-18-12-14(8-10-20(18)31-2)22-24-16-6-4-5-7-17(16)25-22/h4-13H,3H2,1-2H3,(H,24,25)(H,26,28)
InChIKeyKXOGIZDNGWPSOE-UHFFFAOYSA-N
MW432.44 g/mol
LogP4.80
Rot. Bonds7

About N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-ethoxy-3-nitrobenzamide

N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-ethoxy-3-nitrobenzamide (PubChem CID 17093048) has the molecular formula C23H20N4O5 and a molecular weight of 432.44 g/mol. Its IUPAC name is N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-ethoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-ethoxy-3-nitrobenzamide
PubChem CID17093048
Molecular FormulaC23H20N4O5
Molecular Weight432.44 g/mol
Exact Mass432.14
IUPAC NameN-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)ccc2OC)cc1[N+](=O)[O-]
InChIInChI=1S/C23H20N4O5/c1-3-32-21-11-9-15(13-19(21)27(29)30)23(28)26-18-12-14(8-10-20(18)31-2)22-24-16-6-4-5-7-17(16)25-22/h4-13H,3H2,1-2H3,(H,24,25)(H,26,28)
InChIKeyKXOGIZDNGWPSOE-UHFFFAOYSA-N
XLogP4.80
TPSA119.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-nitrobenzamide
CID 17093079
N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-2-nitrobenzamide
CID 17093072
N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-tert-butylbenzamide
CID 17093013
N-[2-(1H-benzimidazol-2-yl)phenyl]-3-ethoxy-4-methoxybenzamide
CID 134059402
N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-(1-methyl-1,2,4-triazol-3-yl)benzamide
CID 166180424
N-(2-ethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 711588
4-(1H-benzimidazol-2-yl)-N-(5-chloro-2-methoxyphenyl)benzamide
CID 100578035
2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole
CID 110538737
N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-ethoxy-3-nitrobenzamide
CID 1364307
N-[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]-3,4,5-trimethoxybenzamide
CID 2033052
N-(1,3-benzothiazol-2-yl)-4-ethoxy-3-nitrobenzamide
CID 9391634
2-(3-nitro-4-prop-2-enoxyphenyl)-1H-benzimidazole
CID 139201535

Frequently Asked Questions

What is the IUPAC name of N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-ethoxy-3-nitrobenzamide?
The IUPAC name of N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-ethoxy-3-nitrobenzamide (CID 17093048) is N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-ethoxy-3-nitrobenzamide.
What is the SMILES notation for N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-ethoxy-3-nitrobenzamide?
The canonical SMILES for N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-ethoxy-3-nitrobenzamide is CCOc1ccc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)ccc2OC)cc1[N+](=O)[O-].
What is the InChIKey of N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-ethoxy-3-nitrobenzamide?
The InChIKey is KXOGIZDNGWPSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5/c1-3-32-21-11-9-15(13-19(21)27(29)30)23(28)26-18-12-14(8-10-20(18)31-2)22-24-16-6-4-5-7-17(16)25-22/h4-13H,3H2,1-2H3,(H,24,25)(H,26,28).
What are the key properties of N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-ethoxy-3-nitrobenzamide?
N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-ethoxy-3-nitrobenzamide has a molecular weight of 432.44 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-ethoxy-3-nitrobenzamide is sourced from PubChem (CID 17093048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).