4-[[1-[(3-nitrophenyl)methyl]benzimidazol-2-yl]methyl]morpholine

C19H20N4O3 — CID 67262100

IUPAC4-[[1-[(3-nitrophenyl)methyl]benzimidazol-2-yl]methyl]morpholine
SMILESO=[N+]([O-])c1cccc(Cn2c(CN3CCOCC3)nc3ccccc32)c1
InChIInChI=1S/C19H20N4O3/c24-23(25)16-5-3-4-15(12-16)13-22-18-7-2-1-6-17(18)20-19(22)14-21-8-10-26-11-9-21/h1-7,12H,8-11,13-14H2
InChIKeyHPPBRQQLJSLAFT-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.83
Rot. Bonds5

About 4-[[1-[(3-nitrophenyl)methyl]benzimidazol-2-yl]methyl]morpholine

4-[[1-[(3-nitrophenyl)methyl]benzimidazol-2-yl]methyl]morpholine (PubChem CID 67262100) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 4-[[1-[(3-nitrophenyl)methyl]benzimidazol-2-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[1-[(3-nitrophenyl)methyl]benzimidazol-2-yl]methyl]morpholine
PubChem CID67262100
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name4-[[1-[(3-nitrophenyl)methyl]benzimidazol-2-yl]methyl]morpholine
SMILESO=[N+]([O-])c1cccc(Cn2c(CN3CCOCC3)nc3ccccc32)c1
InChIInChI=1S/C19H20N4O3/c24-23(25)16-5-3-4-15(12-16)13-22-18-7-2-1-6-17(18)20-19(22)14-21-8-10-26-11-9-21/h1-7,12H,8-11,13-14H2
InChIKeyHPPBRQQLJSLAFT-UHFFFAOYSA-N
XLogP2.83
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.83
H-Bond Donors ≤ 50
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-[[1-[(3-nitrophenyl)methyl]benzimidazol-2-yl]methyl]morpholine?
The IUPAC name of 4-[[1-[(3-nitrophenyl)methyl]benzimidazol-2-yl]methyl]morpholine (CID 67262100) is 4-[[1-[(3-nitrophenyl)methyl]benzimidazol-2-yl]methyl]morpholine.
What is the SMILES notation for 4-[[1-[(3-nitrophenyl)methyl]benzimidazol-2-yl]methyl]morpholine?
The canonical SMILES for 4-[[1-[(3-nitrophenyl)methyl]benzimidazol-2-yl]methyl]morpholine is O=[N+]([O-])c1cccc(Cn2c(CN3CCOCC3)nc3ccccc32)c1.
What is the InChIKey of 4-[[1-[(3-nitrophenyl)methyl]benzimidazol-2-yl]methyl]morpholine?
The InChIKey is HPPBRQQLJSLAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c24-23(25)16-5-3-4-15(12-16)13-22-18-7-2-1-6-17(18)20-19(22)14-21-8-10-26-11-9-21/h1-7,12H,8-11,13-14H2.
What are the key properties of 4-[[1-[(3-nitrophenyl)methyl]benzimidazol-2-yl]methyl]morpholine?
4-[[1-[(3-nitrophenyl)methyl]benzimidazol-2-yl]methyl]morpholine has a molecular weight of 352.39 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(3-nitrophenyl)methyl]benzimidazol-2-yl]methyl]morpholine is sourced from PubChem (CID 67262100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).