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

C22H18N4O4 — CID 3116236

IUPACN-[4-(1H-benzimidazol-2-yl)phenyl]-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H18N4O4/c1-2-30-20-12-9-15(13-19(20)26(28)29)22(27)23-16-10-7-14(8-11-16)21-24-17-5-3-4-6-18(17)25-21/h3-13H,2H2,1H3,(H,23,27)(H,24,25)
InChIKeyZERAXQQALYYLPJ-UHFFFAOYSA-N
MW402.41 g/mol
LogP4.79
Rot. Bonds6

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

N-[4-(1H-benzimidazol-2-yl)phenyl]-4-ethoxy-3-nitrobenzamide (PubChem CID 3116236) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is N-[4-(1H-benzimidazol-2-yl)phenyl]-4-ethoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(1H-benzimidazol-2-yl)phenyl]-4-ethoxy-3-nitrobenzamide
PubChem CID3116236
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC NameN-[4-(1H-benzimidazol-2-yl)phenyl]-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H18N4O4/c1-2-30-20-12-9-15(13-19(20)26(28)29)22(27)23-16-10-7-14(8-11-16)21-24-17-5-3-4-6-18(17)25-21/h3-13H,2H2,1H3,(H,23,27)(H,24,25)
InChIKeyZERAXQQALYYLPJ-UHFFFAOYSA-N
XLogP4.79
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-[4-(1H-benzimidazol-2-yl)phenyl]-4-ethoxy-3-nitrobenzamide?
The IUPAC name of N-[4-(1H-benzimidazol-2-yl)phenyl]-4-ethoxy-3-nitrobenzamide (CID 3116236) is N-[4-(1H-benzimidazol-2-yl)phenyl]-4-ethoxy-3-nitrobenzamide.
What is the SMILES notation for N-[4-(1H-benzimidazol-2-yl)phenyl]-4-ethoxy-3-nitrobenzamide?
The canonical SMILES for N-[4-(1H-benzimidazol-2-yl)phenyl]-4-ethoxy-3-nitrobenzamide is CCOc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-(1H-benzimidazol-2-yl)phenyl]-4-ethoxy-3-nitrobenzamide?
The InChIKey is ZERAXQQALYYLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4/c1-2-30-20-12-9-15(13-19(20)26(28)29)22(27)23-16-10-7-14(8-11-16)21-24-17-5-3-4-6-18(17)25-21/h3-13H,2H2,1H3,(H,23,27)(H,24,25).
What are the key properties of N-[4-(1H-benzimidazol-2-yl)phenyl]-4-ethoxy-3-nitrobenzamide?
N-[4-(1H-benzimidazol-2-yl)phenyl]-4-ethoxy-3-nitrobenzamide has a molecular weight of 402.41 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1H-benzimidazol-2-yl)phenyl]-4-ethoxy-3-nitrobenzamide is sourced from PubChem (CID 3116236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).