N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-N'-[3-(dimethylcarbamoyl)phenyl]oxamide

C21H25FN4O3 — CID 86960546

IUPACN-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-N'-[3-(dimethylcarbamoyl)phenyl]oxamide
SMILESCN(C)Cc1cc(CNC(=O)C(=O)Nc2cccc(C(=O)N(C)C)c2)ccc1F
InChIInChI=1S/C21H25FN4O3/c1-25(2)13-16-10-14(8-9-18(16)22)12-23-19(27)20(28)24-17-7-5-6-15(11-17)21(29)26(3)4/h5-11H,12-13H2,1-4H3,(H,23,27)(H,24,28)
InChIKeySOAWIUDRWLCQIE-UHFFFAOYSA-N
MW400.45 g/mol
LogP1.84
Rot. Bonds6

About N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-N'-[3-(dimethylcarbamoyl)phenyl]oxamide

N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-N'-[3-(dimethylcarbamoyl)phenyl]oxamide (PubChem CID 86960546) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-N'-[3-(dimethylcarbamoyl)phenyl]oxamide.

Molecular Properties

Compound NameN-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-N'-[3-(dimethylcarbamoyl)phenyl]oxamide
PubChem CID86960546
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC NameN-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-N'-[3-(dimethylcarbamoyl)phenyl]oxamide
SMILESCN(C)Cc1cc(CNC(=O)C(=O)Nc2cccc(C(=O)N(C)C)c2)ccc1F
InChIInChI=1S/C21H25FN4O3/c1-25(2)13-16-10-14(8-9-18(16)22)12-23-19(27)20(28)24-17-7-5-6-15(11-17)21(29)26(3)4/h5-11H,12-13H2,1-4H3,(H,23,27)(H,24,28)
InChIKeySOAWIUDRWLCQIE-UHFFFAOYSA-N
XLogP1.84
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-N'-[3-(dimethylcarbamoyl)phenyl]oxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-(4-chlorophenyl)acetyl]amino]-N,N-dimethylbenzamide
CID 17231829
N'-(3-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)oxamide
CID 2989792
N'-(3-acetylphenyl)-N-[(3-methylphenyl)methyl]oxamide
CID 108984777
3-[(3-fluoro-4-hydroxyphenyl)methylamino]-N,N-dimethylbenzamide
CID 107685516
N'-(3-acetylphenyl)-N-[[3-(aminomethyl)phenyl]methyl]oxamide
CID 108514930
N-[(4-chlorophenyl)methyl]-N'-(3-fluorophenyl)oxamide
CID 2272581
1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-(2-hydroxyethyl)urea
CID 111412022
N,N'-bis[3-(dimethylcarbamoyl)phenyl]butanediamide
CID 17232267
N'-(3-acetylphenyl)-N-[2-(dimethylamino)ethyl]oxamide
CID 108515008
N'-(3-acetamidophenyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7584730
1-amino-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119886313
N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-hydroxy-2-phenylacetamide
CID 111538780

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-N'-[3-(dimethylcarbamoyl)phenyl]oxamide?
The IUPAC name of N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-N'-[3-(dimethylcarbamoyl)phenyl]oxamide (CID 86960546) is N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-N'-[3-(dimethylcarbamoyl)phenyl]oxamide.
What is the SMILES notation for N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-N'-[3-(dimethylcarbamoyl)phenyl]oxamide?
The canonical SMILES for N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-N'-[3-(dimethylcarbamoyl)phenyl]oxamide is CN(C)Cc1cc(CNC(=O)C(=O)Nc2cccc(C(=O)N(C)C)c2)ccc1F.
What is the InChIKey of N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-N'-[3-(dimethylcarbamoyl)phenyl]oxamide?
The InChIKey is SOAWIUDRWLCQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3/c1-25(2)13-16-10-14(8-9-18(16)22)12-23-19(27)20(28)24-17-7-5-6-15(11-17)21(29)26(3)4/h5-11H,12-13H2,1-4H3,(H,23,27)(H,24,28).
What are the key properties of N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-N'-[3-(dimethylcarbamoyl)phenyl]oxamide?
N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-N'-[3-(dimethylcarbamoyl)phenyl]oxamide has a molecular weight of 400.45 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-N'-[3-(dimethylcarbamoyl)phenyl]oxamide is sourced from PubChem (CID 86960546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).