2-[(E)-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]iminomethyl]-6-nitrophenol

C20H21N5O4 — CID 135683959

IUPAC2-[(E)-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]iminomethyl]-6-nitrophenol
SMILESO=[N+]([O-])c1cccc(/C=N/c2nc3ccccc3n2CCN2CCOCC2)c1O
InChIInChI=1S/C20H21N5O4/c26-19-15(4-3-7-18(19)25(27)28)14-21-20-22-16-5-1-2-6-17(16)24(20)9-8-23-10-12-29-13-11-23/h1-7,14,26H,8-13H2/b21-14+
InChIKeyAFJDDONRLWVLJG-KGENOOAVSA-N
MW395.42 g/mol
LogP2.73
Rot. Bonds6

About 2-[(E)-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]iminomethyl]-6-nitrophenol

2-[(E)-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]iminomethyl]-6-nitrophenol (PubChem CID 135683959) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is 2-[(E)-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]iminomethyl]-6-nitrophenol.

Molecular Properties

Compound Name2-[(E)-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]iminomethyl]-6-nitrophenol
PubChem CID135683959
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name2-[(E)-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]iminomethyl]-6-nitrophenol
SMILESO=[N+]([O-])c1cccc(/C=N/c2nc3ccccc3n2CCN2CCOCC2)c1O
InChIInChI=1S/C20H21N5O4/c26-19-15(4-3-7-18(19)25(27)28)14-21-20-22-16-5-1-2-6-17(16)24(20)9-8-23-10-12-29-13-11-23/h1-7,14,26H,8-13H2/b21-14+
InChIKeyAFJDDONRLWVLJG-KGENOOAVSA-N
XLogP2.73
TPSA106.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]-6-nitrophenol
CID 135822244
1-(4-nitrophenyl)-N-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]methanimine
CID 3731682
2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol
CID 135685011
N-(3-morpholin-4-ylpropyl)-1-(2-nitrophenyl)methanimine
CID 25268897
1-(1-benzylbenzimidazol-2-yl)-N-[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]methanimine
CID 3649106
2-(1,3-benzothiazol-2-yliminomethyl)-6-nitrophenol
CID 135953850
2-[(Z)-[[4-(benzylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol
CID 135906066
2-[(E)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol
CID 135479235
3-(2-morpholin-4-ylethyliminomethyl)-4-nitrophenol
CID 25269594
4-[[1-[(3-nitrophenyl)methyl]benzimidazol-2-yl]methyl]morpholine
CID 67262100
2-(methyliminomethyl)-6-nitrophenol
CID 4779353
2-nitro-6-[(4-nitrophenyl)iminomethyl]phenol
CID 5159990

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]iminomethyl]-6-nitrophenol?
The IUPAC name of 2-[(E)-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]iminomethyl]-6-nitrophenol (CID 135683959) is 2-[(E)-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]iminomethyl]-6-nitrophenol.
What is the SMILES notation for 2-[(E)-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]iminomethyl]-6-nitrophenol?
The canonical SMILES for 2-[(E)-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]iminomethyl]-6-nitrophenol is O=[N+]([O-])c1cccc(/C=N/c2nc3ccccc3n2CCN2CCOCC2)c1O.
What is the InChIKey of 2-[(E)-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]iminomethyl]-6-nitrophenol?
The InChIKey is AFJDDONRLWVLJG-KGENOOAVSA-N. The full InChI is InChI=1S/C20H21N5O4/c26-19-15(4-3-7-18(19)25(27)28)14-21-20-22-16-5-1-2-6-17(16)24(20)9-8-23-10-12-29-13-11-23/h1-7,14,26H,8-13H2/b21-14+.
What are the key properties of 2-[(E)-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]iminomethyl]-6-nitrophenol?
2-[(E)-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]iminomethyl]-6-nitrophenol has a molecular weight of 395.42 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]iminomethyl]-6-nitrophenol is sourced from PubChem (CID 135683959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).