6-(dimethylamino)-2-(4-fluorophenyl)-5-[4-(formamidomethylideneamino)-3-methylphenyl]-N-methyl-1-benzofuran-3-carboxamide

C27H25FN4O3 — CID 144766237

IUPAC6-(dimethylamino)-2-(4-fluorophenyl)-5-[4-(formamidomethylideneamino)-3-methylphenyl]-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)C)c(-c3ccc(/N=C/NC=O)c(C)c3)cc12
InChIInChI=1S/C27H25FN4O3/c1-16-11-18(7-10-22(16)31-14-30-15-33)20-12-21-24(13-23(20)32(3)4)35-26(25(21)27(34)29-2)17-5-8-19(28)9-6-17/h5-15H,1-4H3,(H,29,34)(H,30,31,33)
InChIKeyXZZGDVBJZFYJJP-UHFFFAOYSA-N
MW472.52 g/mol
LogP5.05
Rot. Bonds7

About 6-(dimethylamino)-2-(4-fluorophenyl)-5-[4-(formamidomethylideneamino)-3-methylphenyl]-N-methyl-1-benzofuran-3-carboxamide

6-(dimethylamino)-2-(4-fluorophenyl)-5-[4-(formamidomethylideneamino)-3-methylphenyl]-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 144766237) has the molecular formula C27H25FN4O3 and a molecular weight of 472.52 g/mol. Its IUPAC name is 6-(dimethylamino)-2-(4-fluorophenyl)-5-[4-(formamidomethylideneamino)-3-methylphenyl]-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name6-(dimethylamino)-2-(4-fluorophenyl)-5-[4-(formamidomethylideneamino)-3-methylphenyl]-N-methyl-1-benzofuran-3-carboxamide
PubChem CID144766237
Molecular FormulaC27H25FN4O3
Molecular Weight472.52 g/mol
Exact Mass472.19
IUPAC Name6-(dimethylamino)-2-(4-fluorophenyl)-5-[4-(formamidomethylideneamino)-3-methylphenyl]-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)C)c(-c3ccc(/N=C/NC=O)c(C)c3)cc12
InChIInChI=1S/C27H25FN4O3/c1-16-11-18(7-10-22(16)31-14-30-15-33)20-12-21-24(13-23(20)32(3)4)35-26(25(21)27(34)29-2)17-5-8-19(28)9-6-17/h5-15H,1-4H3,(H,29,34)(H,30,31,33)
InChIKeyXZZGDVBJZFYJJP-UHFFFAOYSA-N
XLogP5.05
TPSA86.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.52
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorophenyl)-N,5-dimethyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 89435876
6-(diethylamino)-2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 145142070
5-acetyl-2-(4-fluorophenyl)-N,6-dimethyl-1-benzofuran-3-carboxamide
CID 70800629
2-(4-fluorophenyl)-N,5-dimethyl-7,8-dihydrofuro[3,2-g]quinoline-3-carboxamide
CID 121481081
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfinyl)amino]-5-(1-methyl-6-oxo-3-pyridinyl)-1-benzofuran-3-carboxamide
CID 144766208
5-(3-ethynyl-4-methoxyphenyl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 88903244
2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(prop-2-enyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378508
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(3-phenyl-1,2-benzoxazol-5-yl)-1-benzofuran-3-carboxamide
CID 71295319
5-[1-(4-fluorobenzenecarboximidoyl)-6-imino-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide
CID 134405375
2-(4-fluorophenyl)-6-[3-hydroxypropyl(methylsulfonyl)amino]-N,5-dimethyl-1-benzofuran-3-carboxamide
CID 123179356
2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(propyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378086
6-ethoxy-2-(4-fluorophenyl)-N,5-dimethyl-1-benzofuran-3-carboxamide
CID 118682835

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-2-(4-fluorophenyl)-5-[4-(formamidomethylideneamino)-3-methylphenyl]-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 6-(dimethylamino)-2-(4-fluorophenyl)-5-[4-(formamidomethylideneamino)-3-methylphenyl]-N-methyl-1-benzofuran-3-carboxamide (CID 144766237) is 6-(dimethylamino)-2-(4-fluorophenyl)-5-[4-(formamidomethylideneamino)-3-methylphenyl]-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 6-(dimethylamino)-2-(4-fluorophenyl)-5-[4-(formamidomethylideneamino)-3-methylphenyl]-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 6-(dimethylamino)-2-(4-fluorophenyl)-5-[4-(formamidomethylideneamino)-3-methylphenyl]-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)C)c(-c3ccc(/N=C/NC=O)c(C)c3)cc12.
What is the InChIKey of 6-(dimethylamino)-2-(4-fluorophenyl)-5-[4-(formamidomethylideneamino)-3-methylphenyl]-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is XZZGDVBJZFYJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3/c1-16-11-18(7-10-22(16)31-14-30-15-33)20-12-21-24(13-23(20)32(3)4)35-26(25(21)27(34)29-2)17-5-8-19(28)9-6-17/h5-15H,1-4H3,(H,29,34)(H,30,31,33).
What are the key properties of 6-(dimethylamino)-2-(4-fluorophenyl)-5-[4-(formamidomethylideneamino)-3-methylphenyl]-N-methyl-1-benzofuran-3-carboxamide?
6-(dimethylamino)-2-(4-fluorophenyl)-5-[4-(formamidomethylideneamino)-3-methylphenyl]-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 472.52 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-2-(4-fluorophenyl)-5-[4-(formamidomethylideneamino)-3-methylphenyl]-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 144766237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).