N-[3-(diethylaminomethyl)phenyl]-N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]oxamide

C24H28FN3O3 — CID 86881180

IUPACN-[3-(diethylaminomethyl)phenyl]-N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]oxamide
SMILESCCN(CC)Cc1cccc(NC(=O)C(=O)NC(C)c2oc3ccc(F)cc3c2C)c1
InChIInChI=1S/C24H28FN3O3/c1-5-28(6-2)14-17-8-7-9-19(12-17)27-24(30)23(29)26-16(4)22-15(3)20-13-18(25)10-11-21(20)31-22/h7-13,16H,5-6,14H2,1-4H3,(H,26,29)(H,27,30)
InChIKeySCYRQZHQKVGNAD-UHFFFAOYSA-N
MW425.50 g/mol
LogP4.54
Rot. Bonds7

About N-[3-(diethylaminomethyl)phenyl]-N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]oxamide

N-[3-(diethylaminomethyl)phenyl]-N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]oxamide (PubChem CID 86881180) has the molecular formula C24H28FN3O3 and a molecular weight of 425.50 g/mol. Its IUPAC name is N-[3-(diethylaminomethyl)phenyl]-N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]oxamide.

Molecular Properties

Compound NameN-[3-(diethylaminomethyl)phenyl]-N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]oxamide
PubChem CID86881180
Molecular FormulaC24H28FN3O3
Molecular Weight425.50 g/mol
Exact Mass425.21
IUPAC NameN-[3-(diethylaminomethyl)phenyl]-N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]oxamide
SMILESCCN(CC)Cc1cccc(NC(=O)C(=O)NC(C)c2oc3ccc(F)cc3c2C)c1
InChIInChI=1S/C24H28FN3O3/c1-5-28(6-2)14-17-8-7-9-19(12-17)27-24(30)23(29)26-16(4)22-15(3)20-13-18(25)10-11-21(20)31-22/h7-13,16H,5-6,14H2,1-4H3,(H,26,29)(H,27,30)
InChIKeySCYRQZHQKVGNAD-UHFFFAOYSA-N
XLogP4.54
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-N-[3-(2-methylpropanoylamino)phenyl]oxamide
CID 86881184
N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]oxamide
CID 86881173
N-(4-ethoxy-2-methylphenyl)-N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]oxamide
CID 86881162
N-[[3-(diethylaminomethyl)phenyl]methyl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 55854007
1-(2-aminopyrimidin-5-yl)-3-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea
CID 166531837
N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111537749
N-[3-(ethoxymethyl)phenyl]-N'-[(1S)-1-(4-fluorophenyl)ethyl]oxamide
CID 95275450
N-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]azetidine-1-carboxamide
CID 95333207
3-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]carbamoylamino]propanamide
CID 95325813
3-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-N-methylbenzamide
CID 167238741
1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-3-(4-pyrazol-1-ylphenyl)urea
CID 166532876
N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111438593

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylaminomethyl)phenyl]-N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]oxamide?
The IUPAC name of N-[3-(diethylaminomethyl)phenyl]-N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]oxamide (CID 86881180) is N-[3-(diethylaminomethyl)phenyl]-N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]oxamide.
What is the SMILES notation for N-[3-(diethylaminomethyl)phenyl]-N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]oxamide?
The canonical SMILES for N-[3-(diethylaminomethyl)phenyl]-N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]oxamide is CCN(CC)Cc1cccc(NC(=O)C(=O)NC(C)c2oc3ccc(F)cc3c2C)c1.
What is the InChIKey of N-[3-(diethylaminomethyl)phenyl]-N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]oxamide?
The InChIKey is SCYRQZHQKVGNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O3/c1-5-28(6-2)14-17-8-7-9-19(12-17)27-24(30)23(29)26-16(4)22-15(3)20-13-18(25)10-11-21(20)31-22/h7-13,16H,5-6,14H2,1-4H3,(H,26,29)(H,27,30).
What are the key properties of N-[3-(diethylaminomethyl)phenyl]-N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]oxamide?
N-[3-(diethylaminomethyl)phenyl]-N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]oxamide has a molecular weight of 425.50 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylaminomethyl)phenyl]-N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]oxamide is sourced from PubChem (CID 86881180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).