N-benzyl-N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-3-fluorobenzamide

C26H28FN3O2 — CID 42816290

IUPACN-benzyl-N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-3-fluorobenzamide
SMILESCCC(=O)Nc1ccc(N(C)C)c(CN(Cc2ccccc2)C(=O)c2cccc(F)c2)c1
InChIInChI=1S/C26H28FN3O2/c1-4-25(31)28-23-13-14-24(29(2)3)21(16-23)18-30(17-19-9-6-5-7-10-19)26(32)20-11-8-12-22(27)15-20/h5-16H,4,17-18H2,1-3H3,(H,28,31)
InChIKeyAVWYNVJEXQNCQB-UHFFFAOYSA-N
MW433.53 g/mol
LogP5.08
Rot. Bonds8

About N-benzyl-N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-3-fluorobenzamide

N-benzyl-N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-3-fluorobenzamide (PubChem CID 42816290) has the molecular formula C26H28FN3O2 and a molecular weight of 433.53 g/mol. Its IUPAC name is N-benzyl-N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-benzyl-N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-3-fluorobenzamide
PubChem CID42816290
Molecular FormulaC26H28FN3O2
Molecular Weight433.53 g/mol
Exact Mass433.22
IUPAC NameN-benzyl-N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-3-fluorobenzamide
SMILESCCC(=O)Nc1ccc(N(C)C)c(CN(Cc2ccccc2)C(=O)c2cccc(F)c2)c1
InChIInChI=1S/C26H28FN3O2/c1-4-25(31)28-23-13-14-24(29(2)3)21(16-23)18-30(17-19-9-6-5-7-10-19)26(32)20-11-8-12-22(27)15-20/h5-16H,4,17-18H2,1-3H3,(H,28,31)
InChIKeyAVWYNVJEXQNCQB-UHFFFAOYSA-N
XLogP5.08
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-benzyl-N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-3-fluorobenzamide 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

N-benzyl-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methylbenzamide
CID 42816294
N-[3-[[benzyl(propan-2-ylcarbamoyl)amino]methyl]-4-(dimethylamino)phenyl]propanamide
CID 83283392
N-benzyl-N-ethyl-3-(propanoylamino)benzamide
CID 17309573
N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]-3-methylbenzamide
CID 42817561
N-benzyl-N-(2-hydroxyethyl)-3-(propanoylamino)benzamide
CID 46988992
N-[4-(dimethylamino)-3-[[2-(dimethylamino)ethyl-(4-fluorobenzoyl)amino]methyl]phenyl]-3-fluorobenzamide
CID 42817286
N-benzyl-3-fluoro-N-propylbenzamide
CID 134028425
N-benzyl-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-3-methylbenzamide
CID 42816293
N-benzyl-N-ethyl-4-(propanoylamino)benzamide
CID 17257316
N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-3-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 93128984
N-[[5-(butanoylamino)-2-(dimethylamino)phenyl]methyl]-4-fluoro-N-propylbenzamide
CID 46111096
2-[benzyl-(3-fluorobenzoyl)amino]acetic acid
CID 84583368

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-3-fluorobenzamide?
The IUPAC name of N-benzyl-N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-3-fluorobenzamide (CID 42816290) is N-benzyl-N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-3-fluorobenzamide.
What is the SMILES notation for N-benzyl-N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-3-fluorobenzamide?
The canonical SMILES for N-benzyl-N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-3-fluorobenzamide is CCC(=O)Nc1ccc(N(C)C)c(CN(Cc2ccccc2)C(=O)c2cccc(F)c2)c1.
What is the InChIKey of N-benzyl-N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-3-fluorobenzamide?
The InChIKey is AVWYNVJEXQNCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O2/c1-4-25(31)28-23-13-14-24(29(2)3)21(16-23)18-30(17-19-9-6-5-7-10-19)26(32)20-11-8-12-22(27)15-20/h5-16H,4,17-18H2,1-3H3,(H,28,31).
What are the key properties of N-benzyl-N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-3-fluorobenzamide?
N-benzyl-N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-3-fluorobenzamide has a molecular weight of 433.53 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-3-fluorobenzamide is sourced from PubChem (CID 42816290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).