N-[(E)-[5-(azepan-1-yl)furan-2-yl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide

C20H20ClN3O3 — CID 126028715

IUPACN-[(E)-[5-(azepan-1-yl)furan-2-yl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C/c1ccc(N2CCCCCC2)o1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C20H20ClN3O3/c21-15-5-7-17-14(11-15)12-18(27-17)20(25)23-22-13-16-6-8-19(26-16)24-9-3-1-2-4-10-24/h5-8,11-13H,1-4,9-10H2,(H,23,25)/b22-13+
InChIKeyFVTKOAIKXZESCS-LPYMAVHISA-N
MW385.85 g/mol
LogP4.82
Rot. Bonds4

About N-[(E)-[5-(azepan-1-yl)furan-2-yl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide

N-[(E)-[5-(azepan-1-yl)furan-2-yl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide (PubChem CID 126028715) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is N-[(E)-[5-(azepan-1-yl)furan-2-yl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[5-(azepan-1-yl)furan-2-yl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
PubChem CID126028715
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC NameN-[(E)-[5-(azepan-1-yl)furan-2-yl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C/c1ccc(N2CCCCCC2)o1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C20H20ClN3O3/c21-15-5-7-17-14(11-15)12-18(27-17)20(25)23-22-13-16-6-8-19(26-16)24-9-3-1-2-4-10-24/h5-8,11-13H,1-4,9-10H2,(H,23,25)/b22-13+
InChIKeyFVTKOAIKXZESCS-LPYMAVHISA-N
XLogP4.82
TPSA70.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_furan_A(15)', 'substructure': 'N/A'}, {'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-iodofuran-2-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126028421
5-chloro-N-[(Z)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126118877
5-ethoxy-N-[(E)-(5-morpholin-4-ylfuran-2-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126193674
5-chloro-N-[(E)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126022126
5-chloro-N-piperidin-1-yl-1-benzofuran-2-carboxamide
CID 9272241
3,5-dimethoxy-N-[(5-piperidin-1-ylfuran-2-yl)methylideneamino]benzamide
CID 4291595
3-chloro-N-[(Z)-(5-morpholin-4-ylfuran-2-yl)methylideneamino]benzamide
CID 126021065
5-chloro-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126022068
5-chloro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126028187
5-chloro-N'-(cyclohexanecarbonyl)-1-benzofuran-2-carbohydrazide
CID 9327354
5-chloro-N-(3-piperidin-1-ylpropyl)-1-benzofuran-2-carboxamide
CID 58945427
3,4-dichloro-N-[3-methyl-1-oxo-1-[2-[(5-piperidin-1-ylfuran-2-yl)methylidene]hydrazinyl]butan-2-yl]benzamide
CID 4009429

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-(azepan-1-yl)furan-2-yl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(E)-[5-(azepan-1-yl)furan-2-yl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide (CID 126028715) is N-[(E)-[5-(azepan-1-yl)furan-2-yl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(E)-[5-(azepan-1-yl)furan-2-yl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(E)-[5-(azepan-1-yl)furan-2-yl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide is O=C(N/N=C/c1ccc(N2CCCCCC2)o1)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of N-[(E)-[5-(azepan-1-yl)furan-2-yl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide?
The InChIKey is FVTKOAIKXZESCS-LPYMAVHISA-N. The full InChI is InChI=1S/C20H20ClN3O3/c21-15-5-7-17-14(11-15)12-18(27-17)20(25)23-22-13-16-6-8-19(26-16)24-9-3-1-2-4-10-24/h5-8,11-13H,1-4,9-10H2,(H,23,25)/b22-13+.
What are the key properties of N-[(E)-[5-(azepan-1-yl)furan-2-yl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide?
N-[(E)-[5-(azepan-1-yl)furan-2-yl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide has a molecular weight of 385.85 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-(azepan-1-yl)furan-2-yl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126028715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).