N-[(Z)-(2-methyl-4-morpholin-4-ylphenyl)methylideneamino]-5-nitro-1-benzofuran-2-carboxamide

C21H20N4O5 — CID 126103952

IUPACN-[(Z)-(2-methyl-4-morpholin-4-ylphenyl)methylideneamino]-5-nitro-1-benzofuran-2-carboxamide
SMILESCc1cc(N2CCOCC2)ccc1/C=N\NC(=O)c1cc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C21H20N4O5/c1-14-10-17(24-6-8-29-9-7-24)3-2-15(14)13-22-23-21(26)20-12-16-11-18(25(27)28)4-5-19(16)30-20/h2-5,10-13H,6-9H2,1H3,(H,23,26)/b22-13-
InChIKeyMSXIVPKWODAMOT-XKZIYDEJSA-N
MW408.41 g/mol
LogP3.25
Rot. Bonds5

About N-[(Z)-(2-methyl-4-morpholin-4-ylphenyl)methylideneamino]-5-nitro-1-benzofuran-2-carboxamide

N-[(Z)-(2-methyl-4-morpholin-4-ylphenyl)methylideneamino]-5-nitro-1-benzofuran-2-carboxamide (PubChem CID 126103952) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is N-[(Z)-(2-methyl-4-morpholin-4-ylphenyl)methylideneamino]-5-nitro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(2-methyl-4-morpholin-4-ylphenyl)methylideneamino]-5-nitro-1-benzofuran-2-carboxamide
PubChem CID126103952
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC NameN-[(Z)-(2-methyl-4-morpholin-4-ylphenyl)methylideneamino]-5-nitro-1-benzofuran-2-carboxamide
SMILESCc1cc(N2CCOCC2)ccc1/C=N\NC(=O)c1cc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C21H20N4O5/c1-14-10-17(24-6-8-29-9-7-24)3-2-15(14)13-22-23-21(26)20-12-16-11-18(25(27)28)4-5-19(16)30-20/h2-5,10-13H,6-9H2,1H3,(H,23,26)/b22-13-
InChIKeyMSXIVPKWODAMOT-XKZIYDEJSA-N
XLogP3.25
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[(E)-(2-methyl-4-morpholin-4-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126072075
5-chloro-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126022068
5-nitro-N-[(Z)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 50864702
N-[(E)-benzylideneamino]-5-nitro-1-benzofuran-2-carboxamide
CID 121005396
2,4-dichloro-N-[(Z)-(2-methyl-4-morpholin-4-ylphenyl)methylideneamino]benzamide
CID 126114950
N-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6143229
N-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-3-nitrobenzamide
CID 6073510
5-bromo-7-iodo-N-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 5227780
4-iodo-3-methoxy-N-[(E)-(2-methyl-4-morpholin-4-ylphenyl)methylideneamino]benzamide
CID 126088890
N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 124551746
5-nitro-1-benzofuran-2-carbohydrazide
CID 30772172
(2R)-2-[2-methoxy-6-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]propanoic acid
CID 126249456

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2-methyl-4-morpholin-4-ylphenyl)methylideneamino]-5-nitro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(Z)-(2-methyl-4-morpholin-4-ylphenyl)methylideneamino]-5-nitro-1-benzofuran-2-carboxamide (CID 126103952) is N-[(Z)-(2-methyl-4-morpholin-4-ylphenyl)methylideneamino]-5-nitro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(Z)-(2-methyl-4-morpholin-4-ylphenyl)methylideneamino]-5-nitro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(Z)-(2-methyl-4-morpholin-4-ylphenyl)methylideneamino]-5-nitro-1-benzofuran-2-carboxamide is Cc1cc(N2CCOCC2)ccc1/C=N\NC(=O)c1cc2cc([N+](=O)[O-])ccc2o1.
What is the InChIKey of N-[(Z)-(2-methyl-4-morpholin-4-ylphenyl)methylideneamino]-5-nitro-1-benzofuran-2-carboxamide?
The InChIKey is MSXIVPKWODAMOT-XKZIYDEJSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-14-10-17(24-6-8-29-9-7-24)3-2-15(14)13-22-23-21(26)20-12-16-11-18(25(27)28)4-5-19(16)30-20/h2-5,10-13H,6-9H2,1H3,(H,23,26)/b22-13-.
What are the key properties of N-[(Z)-(2-methyl-4-morpholin-4-ylphenyl)methylideneamino]-5-nitro-1-benzofuran-2-carboxamide?
N-[(Z)-(2-methyl-4-morpholin-4-ylphenyl)methylideneamino]-5-nitro-1-benzofuran-2-carboxamide has a molecular weight of 408.41 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2-methyl-4-morpholin-4-ylphenyl)methylideneamino]-5-nitro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126103952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).