N-(3-bromo-4-morpholin-4-ylphenyl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide

C22H20BrN3O6 — CID 17220784

IUPACN-(3-bromo-4-morpholin-4-ylphenyl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
SMILESCOc1ccc(-c2ccc(C(=O)Nc3ccc(N4CCOCC4)c(Br)c3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H20BrN3O6/c1-30-15-3-4-16(19(13-15)26(28)29)20-6-7-21(32-20)22(27)24-14-2-5-18(17(23)12-14)25-8-10-31-11-9-25/h2-7,12-13H,8-11H2,1H3,(H,24,27)
InChIKeyZUQNJJHDHKVZGF-UHFFFAOYSA-N
MW502.32 g/mol
LogP4.71
Rot. Bonds6

About N-(3-bromo-4-morpholin-4-ylphenyl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide

N-(3-bromo-4-morpholin-4-ylphenyl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide (PubChem CID 17220784) has the molecular formula C22H20BrN3O6 and a molecular weight of 502.32 g/mol. Its IUPAC name is N-(3-bromo-4-morpholin-4-ylphenyl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-4-morpholin-4-ylphenyl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
PubChem CID17220784
Molecular FormulaC22H20BrN3O6
Molecular Weight502.32 g/mol
Exact Mass501.05
IUPAC NameN-(3-bromo-4-morpholin-4-ylphenyl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
SMILESCOc1ccc(-c2ccc(C(=O)Nc3ccc(N4CCOCC4)c(Br)c3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H20BrN3O6/c1-30-15-3-4-16(19(13-15)26(28)29)20-6-7-21(32-20)22(27)24-14-2-5-18(17(23)12-14)25-8-10-31-11-9-25/h2-7,12-13H,8-11H2,1H3,(H,24,27)
InChIKeyZUQNJJHDHKVZGF-UHFFFAOYSA-N
XLogP4.71
TPSA107.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.32
LogP ≤ 54.71
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(4-methoxy-2-nitrophenyl)-N-(4-methoxyphenyl)furan-2-carboxamide
CID 7465119
N-(3-chloro-4-morpholin-4-ylphenyl)-5-(2-nitrophenyl)furan-2-carboxamide
CID 1244911
N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
CID 43913297
4-methoxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide
CID 17127079
N-(4-bromo-2-fluorophenyl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
CID 43840683
N-(4-methoxyphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2964862
N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
CID 17091568
5-(4-methoxy-2-nitrophenyl)-N-(2-methylphenyl)furan-2-carboxamide
CID 7465117
N-(5-bromo-3-methyl-2-pyridinyl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
CID 43840692
5-(4-methyl-2-nitrophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide
CID 4972219
N-cyclopentyl-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
CID 7465174
N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17112025

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-morpholin-4-ylphenyl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-(3-bromo-4-morpholin-4-ylphenyl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide (CID 17220784) is N-(3-bromo-4-morpholin-4-ylphenyl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-(3-bromo-4-morpholin-4-ylphenyl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-(3-bromo-4-morpholin-4-ylphenyl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide is COc1ccc(-c2ccc(C(=O)Nc3ccc(N4CCOCC4)c(Br)c3)o2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(3-bromo-4-morpholin-4-ylphenyl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide?
The InChIKey is ZUQNJJHDHKVZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O6/c1-30-15-3-4-16(19(13-15)26(28)29)20-6-7-21(32-20)22(27)24-14-2-5-18(17(23)12-14)25-8-10-31-11-9-25/h2-7,12-13H,8-11H2,1H3,(H,24,27).
What are the key properties of N-(3-bromo-4-morpholin-4-ylphenyl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide?
N-(3-bromo-4-morpholin-4-ylphenyl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide has a molecular weight of 502.32 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-morpholin-4-ylphenyl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 17220784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).