N-[4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-4-oxobutyl]benzamide

C21H26FN3O2 — CID 75394264

IUPACN-[4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-4-oxobutyl]benzamide
SMILESCN(C)Cc1ccc(CNC(=O)CCCNC(=O)c2ccccc2)cc1F
InChIInChI=1S/C21H26FN3O2/c1-25(2)15-18-11-10-16(13-19(18)22)14-24-20(26)9-6-12-23-21(27)17-7-4-3-5-8-17/h3-5,7-8,10-11,13H,6,9,12,14-15H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyJFPWFBJZHYHGAT-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.71
Rot. Bonds9

About N-[4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-4-oxobutyl]benzamide

N-[4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-4-oxobutyl]benzamide (PubChem CID 75394264) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is N-[4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-4-oxobutyl]benzamide.

Molecular Properties

Compound NameN-[4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-4-oxobutyl]benzamide
PubChem CID75394264
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC NameN-[4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-4-oxobutyl]benzamide
SMILESCN(C)Cc1ccc(CNC(=O)CCCNC(=O)c2ccccc2)cc1F
InChIInChI=1S/C21H26FN3O2/c1-25(2)15-18-11-10-16(13-19(18)22)14-24-20(26)9-6-12-23-21(27)17-7-4-3-5-8-17/h3-5,7-8,10-11,13H,6,9,12,14-15H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyJFPWFBJZHYHGAT-UHFFFAOYSA-N
XLogP2.71
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]benzamide
CID 39753224
N-[4-[[3-(methoxymethyl)phenyl]methylamino]-4-oxobutyl]benzamide
CID 46487585
N-[5-(1-benzofuran-6-ylmethylamino)-5-oxopentyl]benzamide
CID 166223578
N-[4-[(4-fluorophenyl)methyl-methylamino]-4-oxobutyl]benzamide
CID 51181138
N-[4-(butylamino)-4-oxobutyl]benzamide
CID 78795173
N-[4-oxo-4-(propylamino)butyl]benzamide
CID 78795088
N-[2-(dimethylamino)ethyl]-3-[[4-(methylamino)butanoylamino]methyl]benzamide;dihydrochloride
CID 119867704
4-fluoro-N-[4-[[2-(hydroxymethyl)phenyl]methylamino]-4-oxobutyl]benzamide
CID 110908778
N-[3-[[4-(diethylaminomethyl)phenyl]methylamino]-3-oxopropyl]benzamide
CID 46655947
N-[(3,4-difluorophenyl)methyl]-4-(methylamino)butanamide
CID 54966098
N-[4-[(3-acetamidophenyl)methylamino]-4-oxobutyl]-4-fluorobenzamide
CID 47070838
N-cyclopropyl-3-[[4-(2-fluorophenyl)butanoylamino]methyl]benzamide
CID 91518477

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-4-oxobutyl]benzamide?
The IUPAC name of N-[4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-4-oxobutyl]benzamide (CID 75394264) is N-[4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-4-oxobutyl]benzamide.
What is the SMILES notation for N-[4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-4-oxobutyl]benzamide?
The canonical SMILES for N-[4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-4-oxobutyl]benzamide is CN(C)Cc1ccc(CNC(=O)CCCNC(=O)c2ccccc2)cc1F.
What is the InChIKey of N-[4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-4-oxobutyl]benzamide?
The InChIKey is JFPWFBJZHYHGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2/c1-25(2)15-18-11-10-16(13-19(18)22)14-24-20(26)9-6-12-23-21(27)17-7-4-3-5-8-17/h3-5,7-8,10-11,13H,6,9,12,14-15H2,1-2H3,(H,23,27)(H,24,26).
What are the key properties of N-[4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-4-oxobutyl]benzamide?
N-[4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-4-oxobutyl]benzamide has a molecular weight of 371.46 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-4-oxobutyl]benzamide is sourced from PubChem (CID 75394264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).