N-(4-aminophenyl)-5-bromofuran-2-carboxamide;N-(4-aminophenyl)-3-methylfuran-2-carboxamide

C23H21BrN4O4 — CID 159467877

IUPACN-(4-aminophenyl)-5-bromofuran-2-carboxamide;N-(4-aminophenyl)-3-methylfuran-2-carboxamide
SMILESCc1ccoc1C(=O)Nc1ccc(N)cc1.Nc1ccc(NC(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C12H12N2O2.C11H9BrN2O2/c1-8-6-7-16-11(8)12(15)14-10-4-2-9(13)3-5-10;12-10-6-5-9(16-10)11(15)14-8-3-1-7(13)2-4-8/h2-7H,13H2,1H3,(H,14,15);1-6H,13H2,(H,14,15)
InChIKeyLVKNSVKGYSPXIP-UHFFFAOYSA-N
MW497.35 g/mol
LogP5.30
Rot. Bonds4

About N-(4-aminophenyl)-5-bromofuran-2-carboxamide;N-(4-aminophenyl)-3-methylfuran-2-carboxamide

N-(4-aminophenyl)-5-bromofuran-2-carboxamide;N-(4-aminophenyl)-3-methylfuran-2-carboxamide (PubChem CID 159467877) has the molecular formula C23H21BrN4O4 and a molecular weight of 497.35 g/mol. Its IUPAC name is N-(4-aminophenyl)-5-bromofuran-2-carboxamide;N-(4-aminophenyl)-3-methylfuran-2-carboxamide.

Molecular Properties

Compound NameN-(4-aminophenyl)-5-bromofuran-2-carboxamide;N-(4-aminophenyl)-3-methylfuran-2-carboxamide
PubChem CID159467877
Molecular FormulaC23H21BrN4O4
Molecular Weight497.35 g/mol
Exact Mass496.07
IUPAC NameN-(4-aminophenyl)-5-bromofuran-2-carboxamide;N-(4-aminophenyl)-3-methylfuran-2-carboxamide
SMILESCc1ccoc1C(=O)Nc1ccc(N)cc1.Nc1ccc(NC(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C12H12N2O2.C11H9BrN2O2/c1-8-6-7-16-11(8)12(15)14-10-4-2-9(13)3-5-10;12-10-6-5-9(16-10)11(15)14-8-3-1-7(13)2-4-8/h2-7H,13H2,1H3,(H,14,15);1-6H,13H2,(H,14,15)
InChIKeyLVKNSVKGYSPXIP-UHFFFAOYSA-N
XLogP5.30
TPSA136.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.35
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(4-aminophenyl)-3-methylfuran-2-carboxamide
CID 16772874
N-(4-ethylphenyl)-3-methylfuran-2-carboxamide
CID 18106134
5-bromo-N-(3,4-dimethylphenyl)furan-2-carboxamide
CID 730613
5-bromo-N-(4-hydroxyphenyl)furan-2-carboxamide
CID 973213
N-(4-bromo-3,5-dimethylphenyl)-3-methylfuran-2-carboxamide
CID 103581989
5-bromo-N-[4-(bromomethyl)phenyl]furan-2-carboxamide
CID 114310818
ethyl 4-[(5-bromofuran-2-carbonyl)amino]benzoate
CID 703718
N-(5-amino-3-methyl-2-pyridinyl)-5-bromofuran-2-carboxamide
CID 112555233
5-[(5-bromofuran-2-carbonyl)amino]-2-methylbenzoic acid
CID 63652798
5-bromo-N-(4-phenylphenyl)furan-2-carboxamide
CID 6624475
N-(4-bromo-2,6-dimethylphenyl)-3-methylfuran-2-carboxamide
CID 60794252
5-bromo-N-[4-(diethylamino)phenyl]furan-2-carboxamide
CID 738269

Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)-5-bromofuran-2-carboxamide;N-(4-aminophenyl)-3-methylfuran-2-carboxamide?
The IUPAC name of N-(4-aminophenyl)-5-bromofuran-2-carboxamide;N-(4-aminophenyl)-3-methylfuran-2-carboxamide (CID 159467877) is N-(4-aminophenyl)-5-bromofuran-2-carboxamide;N-(4-aminophenyl)-3-methylfuran-2-carboxamide.
What is the SMILES notation for N-(4-aminophenyl)-5-bromofuran-2-carboxamide;N-(4-aminophenyl)-3-methylfuran-2-carboxamide?
The canonical SMILES for N-(4-aminophenyl)-5-bromofuran-2-carboxamide;N-(4-aminophenyl)-3-methylfuran-2-carboxamide is Cc1ccoc1C(=O)Nc1ccc(N)cc1.Nc1ccc(NC(=O)c2ccc(Br)o2)cc1.
What is the InChIKey of N-(4-aminophenyl)-5-bromofuran-2-carboxamide;N-(4-aminophenyl)-3-methylfuran-2-carboxamide?
The InChIKey is LVKNSVKGYSPXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2.C11H9BrN2O2/c1-8-6-7-16-11(8)12(15)14-10-4-2-9(13)3-5-10;12-10-6-5-9(16-10)11(15)14-8-3-1-7(13)2-4-8/h2-7H,13H2,1H3,(H,14,15);1-6H,13H2,(H,14,15).
What are the key properties of N-(4-aminophenyl)-5-bromofuran-2-carboxamide;N-(4-aminophenyl)-3-methylfuran-2-carboxamide?
N-(4-aminophenyl)-5-bromofuran-2-carboxamide;N-(4-aminophenyl)-3-methylfuran-2-carboxamide has a molecular weight of 497.35 g/mol, XLogP of 5.30, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)-5-bromofuran-2-carboxamide;N-(4-aminophenyl)-3-methylfuran-2-carboxamide is sourced from PubChem (CID 159467877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).