5-chloro-N-[(Z)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide

C22H22ClN3O4 — CID 126118877

IUPAC5-chloro-N-[(Z)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESCOc1cc(N2CCCC2)c(OC)cc1/C=N\NC(=O)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C22H22ClN3O4/c1-28-19-12-17(26-7-3-4-8-26)20(29-2)11-15(19)13-24-25-22(27)21-10-14-9-16(23)5-6-18(14)30-21/h5-6,9-13H,3-4,7-8H2,1-2H3,(H,25,27)/b24-13-
InChIKeyDXHPMHKKYNYTQJ-CFRMEGHHSA-N
MW427.89 g/mol
LogP4.47
Rot. Bonds6

About 5-chloro-N-[(Z)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide

5-chloro-N-[(Z)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 126118877) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is 5-chloro-N-[(Z)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(Z)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID126118877
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC Name5-chloro-N-[(Z)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESCOc1cc(N2CCCC2)c(OC)cc1/C=N\NC(=O)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C22H22ClN3O4/c1-28-19-12-17(26-7-3-4-8-26)20(29-2)11-15(19)13-24-25-22(27)21-10-14-9-16(23)5-6-18(14)30-21/h5-6,9-13H,3-4,7-8H2,1-2H3,(H,25,27)/b24-13-
InChIKeyDXHPMHKKYNYTQJ-CFRMEGHHSA-N
XLogP4.47
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[(E)-(5-iodo-2,3-dimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126028731
N-[(E)-[5-(azepan-1-yl)furan-2-yl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
CID 126028715
5-chloro-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137150800
N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]thiophene-2-carboxamide
CID 126114114
N-[(Z)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide
CID 126107154
5-bromo-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 96886374
5-chloro-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126022068
N-[(Z)-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide
CID 6293096
5-chloro-N-[(Z)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 50864660
5-chloro-N-[(E)-(5-ethoxy-2-hydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137047420
N-[(E)-[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
CID 126024307
5-chloro-N-[(E)-(5-iodofuran-2-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126028421

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(Z)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-N-[(Z)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide (CID 126118877) is 5-chloro-N-[(Z)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(Z)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(Z)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide is COc1cc(N2CCCC2)c(OC)cc1/C=N\NC(=O)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 5-chloro-N-[(Z)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is DXHPMHKKYNYTQJ-CFRMEGHHSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c1-28-19-12-17(26-7-3-4-8-26)20(29-2)11-15(19)13-24-25-22(27)21-10-14-9-16(23)5-6-18(14)30-21/h5-6,9-13H,3-4,7-8H2,1-2H3,(H,25,27)/b24-13-.
What are the key properties of 5-chloro-N-[(Z)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
5-chloro-N-[(Z)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 427.89 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(Z)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126118877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).