4-methoxy-N-[2-(1-methyl-5-nitrobenzimidazol-2-yl)ethyl]benzamide

C18H18N4O4 — CID 4891629

IUPAC4-methoxy-N-[2-(1-methyl-5-nitrobenzimidazol-2-yl)ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCc2nc3cc([N+](=O)[O-])ccc3n2C)cc1
InChIInChI=1S/C18H18N4O4/c1-21-16-8-5-13(22(24)25)11-15(16)20-17(21)9-10-19-18(23)12-3-6-14(26-2)7-4-12/h3-8,11H,9-10H2,1-2H3,(H,19,23)
InChIKeyIVIRCSYLYPKSPN-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.46
Rot. Bonds6

About 4-methoxy-N-[2-(1-methyl-5-nitrobenzimidazol-2-yl)ethyl]benzamide

4-methoxy-N-[2-(1-methyl-5-nitrobenzimidazol-2-yl)ethyl]benzamide (PubChem CID 4891629) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 4-methoxy-N-[2-(1-methyl-5-nitrobenzimidazol-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[2-(1-methyl-5-nitrobenzimidazol-2-yl)ethyl]benzamide
PubChem CID4891629
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name4-methoxy-N-[2-(1-methyl-5-nitrobenzimidazol-2-yl)ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCc2nc3cc([N+](=O)[O-])ccc3n2C)cc1
InChIInChI=1S/C18H18N4O4/c1-21-16-8-5-13(22(24)25)11-15(16)20-17(21)9-10-19-18(23)12-3-6-14(26-2)7-4-12/h3-8,11H,9-10H2,1-2H3,(H,19,23)
InChIKeyIVIRCSYLYPKSPN-UHFFFAOYSA-N
XLogP2.46
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.46
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-(1-methyl-5-nitrobenzimidazol-2-yl)ethyl]benzamide?
The IUPAC name of 4-methoxy-N-[2-(1-methyl-5-nitrobenzimidazol-2-yl)ethyl]benzamide (CID 4891629) is 4-methoxy-N-[2-(1-methyl-5-nitrobenzimidazol-2-yl)ethyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[2-(1-methyl-5-nitrobenzimidazol-2-yl)ethyl]benzamide?
The canonical SMILES for 4-methoxy-N-[2-(1-methyl-5-nitrobenzimidazol-2-yl)ethyl]benzamide is COc1ccc(C(=O)NCCc2nc3cc([N+](=O)[O-])ccc3n2C)cc1.
What is the InChIKey of 4-methoxy-N-[2-(1-methyl-5-nitrobenzimidazol-2-yl)ethyl]benzamide?
The InChIKey is IVIRCSYLYPKSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-21-16-8-5-13(22(24)25)11-15(16)20-17(21)9-10-19-18(23)12-3-6-14(26-2)7-4-12/h3-8,11H,9-10H2,1-2H3,(H,19,23).
What are the key properties of 4-methoxy-N-[2-(1-methyl-5-nitrobenzimidazol-2-yl)ethyl]benzamide?
4-methoxy-N-[2-(1-methyl-5-nitrobenzimidazol-2-yl)ethyl]benzamide has a molecular weight of 354.37 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-(1-methyl-5-nitrobenzimidazol-2-yl)ethyl]benzamide is sourced from PubChem (CID 4891629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).