N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide

C23H26FN3O2 — CID 24525595

IUPACN-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide
SMILESCCN1CCN(c2ccc(NC(=O)c3oc4c(F)cccc4c3C)cc2C)CC1
InChIInChI=1S/C23H26FN3O2/c1-4-26-10-12-27(13-11-26)20-9-8-17(14-15(20)2)25-23(28)21-16(3)18-6-5-7-19(24)22(18)29-21/h5-9,14H,4,10-13H2,1-3H3,(H,25,28)
InChIKeyXDQJWMDAQLHTTQ-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.58
Rot. Bonds4

About N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide

N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 24525595) has the molecular formula C23H26FN3O2 and a molecular weight of 395.48 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide
PubChem CID24525595
Molecular FormulaC23H26FN3O2
Molecular Weight395.48 g/mol
Exact Mass395.20
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide
SMILESCCN1CCN(c2ccc(NC(=O)c3oc4c(F)cccc4c3C)cc2C)CC1
InChIInChI=1S/C23H26FN3O2/c1-4-26-10-12-27(13-11-26)20-9-8-17(14-15(20)2)25-23(28)21-16(3)18-6-5-7-19(24)22(18)29-21/h5-9,14H,4,10-13H2,1-3H3,(H,25,28)
InChIKeyXDQJWMDAQLHTTQ-UHFFFAOYSA-N
XLogP4.58
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 37052931
(4-ethylpiperazin-1-yl)-(7-fluoro-3-methyl-1-benzofuran-2-yl)methanone
CID 42510639
7-fluoro-3-methyl-N-(3-piperidin-1-ylsulfonylphenyl)-1-benzofuran-2-carboxamide
CID 31009311
7-fluoro-3-methyl-N-[3-(pyrazol-1-ylmethyl)phenyl]-1-benzofuran-2-carboxamide
CID 39696095
5-bromo-3-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-benzofuran-2-carboxamide
CID 39727003
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide
CID 24525445
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-3-(propan-2-ylcarbamoylamino)benzamide
CID 46430491
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 37023704
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-(methanesulfonamido)benzamide
CID 41478998
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-6-oxo-1H-pyridine-3-carboxamide
CID 17455355
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-nitrobenzamide
CID 27050616
7-fluoro-N,3-dimethyl-1-benzofuran-2-carboxamide
CID 17459181

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide (CID 24525595) is N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide is CCN1CCN(c2ccc(NC(=O)c3oc4c(F)cccc4c3C)cc2C)CC1.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is XDQJWMDAQLHTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O2/c1-4-26-10-12-27(13-11-26)20-9-8-17(14-15(20)2)25-23(28)21-16(3)18-6-5-7-19(24)22(18)29-21/h5-9,14H,4,10-13H2,1-3H3,(H,25,28).
What are the key properties of N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide?
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 395.48 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 24525595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).