5-chloro-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide

C20H17ClN4O5 — CID 126022068

IUPAC5-chloro-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C\c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C20H17ClN4O5/c21-15-1-4-18-13(9-15)11-19(30-18)20(26)23-22-12-14-10-16(25(27)28)2-3-17(14)24-5-7-29-8-6-24/h1-4,9-12H,5-8H2,(H,23,26)/b22-12-
InChIKeyNHMDXHQFQDNEJU-UUYOSTAYSA-N
MW428.83 g/mol
LogP3.59
Rot. Bonds5

About 5-chloro-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide

5-chloro-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 126022068) has the molecular formula C20H17ClN4O5 and a molecular weight of 428.83 g/mol. Its IUPAC name is 5-chloro-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID126022068
Molecular FormulaC20H17ClN4O5
Molecular Weight428.83 g/mol
Exact Mass428.09
IUPAC Name5-chloro-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C\c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C20H17ClN4O5/c21-15-1-4-18-13(9-15)11-19(30-18)20(26)23-22-12-14-10-16(25(27)28)2-3-17(14)24-5-7-29-8-6-24/h1-4,9-12H,5-8H2,(H,23,26)/b22-12-
InChIKeyNHMDXHQFQDNEJU-UUYOSTAYSA-N
XLogP3.59
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.83
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

N-[(Z)-(2-methyl-4-morpholin-4-ylphenyl)methylideneamino]-5-nitro-1-benzofuran-2-carboxamide
CID 126103952
5-chloro-N-[(E)-(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137047412
N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 3939730
N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 124551746
(2R)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide
CID 94837847
5-chloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126022966
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide
CID 94837768
N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 19657722
5-chloro-N-[(Z)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126118877
1-ethyl-3-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]thiourea
CID 126377027
2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide
CID 98061871
N-[(E)-benzylideneamino]-5-nitro-1-benzofuran-2-carboxamide
CID 121005396

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide (CID 126022068) is 5-chloro-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide is O=C(N/N=C\c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 5-chloro-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is NHMDXHQFQDNEJU-UUYOSTAYSA-N. The full InChI is InChI=1S/C20H17ClN4O5/c21-15-1-4-18-13(9-15)11-19(30-18)20(26)23-22-12-14-10-16(25(27)28)2-3-17(14)24-5-7-29-8-6-24/h1-4,9-12H,5-8H2,(H,23,26)/b22-12-.
What are the key properties of 5-chloro-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide?
5-chloro-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 428.83 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126022068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).