N-(4-morpholin-4-ylphenyl)-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine

C21H20N4O3 — CID 4074226

IUPACN-(4-morpholin-4-ylphenyl)-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine
SMILESO=[N+]([O-])c1ccc(-n2cccc2/C=N/c2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C21H20N4O3/c26-25(27)20-9-7-19(8-10-20)24-11-1-2-21(24)16-22-17-3-5-18(6-4-17)23-12-14-28-15-13-23/h1-11,16H,12-15H2/b22-16+
InChIKeyCGZJWSSNWOZCJV-CJLVFECKSA-N
MW376.42 g/mol
LogP3.97
Rot. Bonds5

About N-(4-morpholin-4-ylphenyl)-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine

N-(4-morpholin-4-ylphenyl)-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine (PubChem CID 4074226) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is N-(4-morpholin-4-ylphenyl)-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine.

Molecular Properties

Compound NameN-(4-morpholin-4-ylphenyl)-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine
PubChem CID4074226
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC NameN-(4-morpholin-4-ylphenyl)-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine
SMILESO=[N+]([O-])c1ccc(-n2cccc2/C=N/c2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C21H20N4O3/c26-25(27)20-9-7-19(8-10-20)24-11-1-2-21(24)16-22-17-3-5-18(6-4-17)23-12-14-28-15-13-23/h1-11,16H,12-15H2/b22-16+
InChIKeyCGZJWSSNWOZCJV-CJLVFECKSA-N
XLogP3.97
TPSA72.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-morpholin-4-ylphenyl)-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine?
The IUPAC name of N-(4-morpholin-4-ylphenyl)-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine (CID 4074226) is N-(4-morpholin-4-ylphenyl)-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine.
What is the SMILES notation for N-(4-morpholin-4-ylphenyl)-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine?
The canonical SMILES for N-(4-morpholin-4-ylphenyl)-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine is O=[N+]([O-])c1ccc(-n2cccc2/C=N/c2ccc(N3CCOCC3)cc2)cc1.
What is the InChIKey of N-(4-morpholin-4-ylphenyl)-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine?
The InChIKey is CGZJWSSNWOZCJV-CJLVFECKSA-N. The full InChI is InChI=1S/C21H20N4O3/c26-25(27)20-9-7-19(8-10-20)24-11-1-2-21(24)16-22-17-3-5-18(6-4-17)23-12-14-28-15-13-23/h1-11,16H,12-15H2/b22-16+.
What are the key properties of N-(4-morpholin-4-ylphenyl)-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine?
N-(4-morpholin-4-ylphenyl)-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine has a molecular weight of 376.42 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-morpholin-4-ylphenyl)-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine is sourced from PubChem (CID 4074226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).