N-[[5-(butanoylamino)-2-(dimethylamino)phenyl]methyl]-4-fluoro-N-propylbenzamide

C23H30FN3O2 — CID 46111096

IUPACN-[[5-(butanoylamino)-2-(dimethylamino)phenyl]methyl]-4-fluoro-N-propylbenzamide
SMILESCCCC(=O)Nc1ccc(N(C)C)c(CN(CCC)C(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C23H30FN3O2/c1-5-7-22(28)25-20-12-13-21(26(3)4)18(15-20)16-27(14-6-2)23(29)17-8-10-19(24)11-9-17/h8-13,15H,5-7,14,16H2,1-4H3,(H,25,28)
InChIKeyZVWXFMNAGYAGOF-UHFFFAOYSA-N
MW399.51 g/mol
LogP4.68
Rot. Bonds9

About N-[[5-(butanoylamino)-2-(dimethylamino)phenyl]methyl]-4-fluoro-N-propylbenzamide

N-[[5-(butanoylamino)-2-(dimethylamino)phenyl]methyl]-4-fluoro-N-propylbenzamide (PubChem CID 46111096) has the molecular formula C23H30FN3O2 and a molecular weight of 399.51 g/mol. Its IUPAC name is N-[[5-(butanoylamino)-2-(dimethylamino)phenyl]methyl]-4-fluoro-N-propylbenzamide.

Molecular Properties

Compound NameN-[[5-(butanoylamino)-2-(dimethylamino)phenyl]methyl]-4-fluoro-N-propylbenzamide
PubChem CID46111096
Molecular FormulaC23H30FN3O2
Molecular Weight399.51 g/mol
Exact Mass399.23
IUPAC NameN-[[5-(butanoylamino)-2-(dimethylamino)phenyl]methyl]-4-fluoro-N-propylbenzamide
SMILESCCCC(=O)Nc1ccc(N(C)C)c(CN(CCC)C(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C23H30FN3O2/c1-5-7-22(28)25-20-12-13-21(26(3)4)18(15-20)16-27(14-6-2)23(29)17-8-10-19(24)11-9-17/h8-13,15H,5-7,14,16H2,1-4H3,(H,25,28)
InChIKeyZVWXFMNAGYAGOF-UHFFFAOYSA-N
XLogP4.68
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-propylamino]methyl]phenyl]carbamoylamino]acetate
CID 46111240
N-[4-(dimethylamino)-3-[[2-(dimethylamino)ethyl-(4-fluorobenzoyl)amino]methyl]phenyl]-3-fluorobenzamide
CID 42817286
2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-propylamino]methyl]phenyl]acetamide
CID 46111167
N-benzyl-N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-3-fluorobenzamide
CID 42816290
N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-fluoro-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 93128620
N-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]butanamide
CID 166236941
N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-2,2-dimethyl-N-propylpropanamide
CID 42816419
N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 93128283
N-[3-chloro-4-(dimethylamino)phenyl]-N',N'-dipropylpentanediamide
CID 56540193
4-[(2-aminoacetyl)amino]-N,N-dipropylbenzamide
CID 119282805
1-N-(3-fluorophenyl)-4-N,4-N-dipropylbenzene-1,4-dicarboxamide
CID 109049096
4-[(4-fluorophenyl)sulfonylamino]-N,N-dipropylbenzamide
CID 29373604

Frequently Asked Questions

What is the IUPAC name of N-[[5-(butanoylamino)-2-(dimethylamino)phenyl]methyl]-4-fluoro-N-propylbenzamide?
The IUPAC name of N-[[5-(butanoylamino)-2-(dimethylamino)phenyl]methyl]-4-fluoro-N-propylbenzamide (CID 46111096) is N-[[5-(butanoylamino)-2-(dimethylamino)phenyl]methyl]-4-fluoro-N-propylbenzamide.
What is the SMILES notation for N-[[5-(butanoylamino)-2-(dimethylamino)phenyl]methyl]-4-fluoro-N-propylbenzamide?
The canonical SMILES for N-[[5-(butanoylamino)-2-(dimethylamino)phenyl]methyl]-4-fluoro-N-propylbenzamide is CCCC(=O)Nc1ccc(N(C)C)c(CN(CCC)C(=O)c2ccc(F)cc2)c1.
What is the InChIKey of N-[[5-(butanoylamino)-2-(dimethylamino)phenyl]methyl]-4-fluoro-N-propylbenzamide?
The InChIKey is ZVWXFMNAGYAGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O2/c1-5-7-22(28)25-20-12-13-21(26(3)4)18(15-20)16-27(14-6-2)23(29)17-8-10-19(24)11-9-17/h8-13,15H,5-7,14,16H2,1-4H3,(H,25,28).
What are the key properties of N-[[5-(butanoylamino)-2-(dimethylamino)phenyl]methyl]-4-fluoro-N-propylbenzamide?
N-[[5-(butanoylamino)-2-(dimethylamino)phenyl]methyl]-4-fluoro-N-propylbenzamide has a molecular weight of 399.51 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(butanoylamino)-2-(dimethylamino)phenyl]methyl]-4-fluoro-N-propylbenzamide is sourced from PubChem (CID 46111096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).