N-(6-amino-1,3-benzodioxol-5-yl)-4-(3-fluorophenyl)-3-methylbutanamide;hydrochloride

C18H20ClFN2O3 — CID 119618946

IUPACN-(6-amino-1,3-benzodioxol-5-yl)-4-(3-fluorophenyl)-3-methylbutanamide;hydrochloride
SMILESCC(CC(=O)Nc1cc2c(cc1N)OCO2)Cc1cccc(F)c1.Cl
InChIInChI=1S/C18H19FN2O3.ClH/c1-11(5-12-3-2-4-13(19)7-12)6-18(22)21-15-9-17-16(8-14(15)20)23-10-24-17;/h2-4,7-9,11H,5-6,10,20H2,1H3,(H,21,22);1H
InChIKeyFKVGRCIHICWYED-UHFFFAOYSA-N
MW366.82 g/mol
LogP3.77
Rot. Bonds5

About N-(6-amino-1,3-benzodioxol-5-yl)-4-(3-fluorophenyl)-3-methylbutanamide;hydrochloride

N-(6-amino-1,3-benzodioxol-5-yl)-4-(3-fluorophenyl)-3-methylbutanamide;hydrochloride (PubChem CID 119618946) has the molecular formula C18H20ClFN2O3 and a molecular weight of 366.82 g/mol. Its IUPAC name is N-(6-amino-1,3-benzodioxol-5-yl)-4-(3-fluorophenyl)-3-methylbutanamide;hydrochloride.

Molecular Properties

Compound NameN-(6-amino-1,3-benzodioxol-5-yl)-4-(3-fluorophenyl)-3-methylbutanamide;hydrochloride
PubChem CID119618946
Molecular FormulaC18H20ClFN2O3
Molecular Weight366.82 g/mol
Exact Mass366.11
IUPAC NameN-(6-amino-1,3-benzodioxol-5-yl)-4-(3-fluorophenyl)-3-methylbutanamide;hydrochloride
SMILESCC(CC(=O)Nc1cc2c(cc1N)OCO2)Cc1cccc(F)c1.Cl
InChIInChI=1S/C18H19FN2O3.ClH/c1-11(5-12-3-2-4-13(19)7-12)6-18(22)21-15-9-17-16(8-14(15)20)23-10-24-17;/h2-4,7-9,11H,5-6,10,20H2,1H3,(H,21,22);1H
InChIKeyFKVGRCIHICWYED-UHFFFAOYSA-N
XLogP3.77
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.82
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(6-amino-1,3-benzodioxol-5-yl)-4-(3-fluorophenyl)-3-methylbutanamide;hydrochloride 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-(6-amino-1,3-benzodioxol-5-yl)-3-(2-methylphenyl)butanamide
CID 119618208
2-[[4-(3-fluorophenyl)-3-methylbutanoyl]amino]acetic acid
CID 119350465
(3R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-4-(3-fluorophenyl)-3-methylbutanamide
CID 95903648
N-(3-aminopropyl)-4-(3-fluorophenyl)-3-methylbutanamide;hydrochloride
CID 119408534
N-(1-amino-2-methylpropan-2-yl)-4-(3-fluorophenyl)-3-methylbutanamide;hydrochloride
CID 119524696
N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-propan-2-ylphenyl)propanamide;hydrochloride
CID 119619033
N-(3-amino-2-methylpropyl)-4-(3-fluorophenyl)-3-methylbutanamide
CID 119997569
N-(1-amino-2,3-dimethylbutan-2-yl)-4-(3-fluorophenyl)-3-methylbutanamide;hydrochloride
CID 119608606
3-[[4-(3-fluorophenyl)-3-methylbutanoyl]amino]butanoic acid
CID 119347966
N-(3-aminobutyl)-4-(3-fluorophenyl)-3-methylbutanamide
CID 119499131
N-(6-amino-1,3-benzodioxol-5-yl)-2-methoxyacetamide;hydrochloride
CID 119618394
4-(3-fluorophenyl)-N-[[2-(hydroxymethyl)phenyl]methyl]-3-methylbutanamide
CID 111542772

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-4-(3-fluorophenyl)-3-methylbutanamide;hydrochloride?
The IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-4-(3-fluorophenyl)-3-methylbutanamide;hydrochloride (CID 119618946) is N-(6-amino-1,3-benzodioxol-5-yl)-4-(3-fluorophenyl)-3-methylbutanamide;hydrochloride.
What is the SMILES notation for N-(6-amino-1,3-benzodioxol-5-yl)-4-(3-fluorophenyl)-3-methylbutanamide;hydrochloride?
The canonical SMILES for N-(6-amino-1,3-benzodioxol-5-yl)-4-(3-fluorophenyl)-3-methylbutanamide;hydrochloride is CC(CC(=O)Nc1cc2c(cc1N)OCO2)Cc1cccc(F)c1.Cl.
What is the InChIKey of N-(6-amino-1,3-benzodioxol-5-yl)-4-(3-fluorophenyl)-3-methylbutanamide;hydrochloride?
The InChIKey is FKVGRCIHICWYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3.ClH/c1-11(5-12-3-2-4-13(19)7-12)6-18(22)21-15-9-17-16(8-14(15)20)23-10-24-17;/h2-4,7-9,11H,5-6,10,20H2,1H3,(H,21,22);1H.
What are the key properties of N-(6-amino-1,3-benzodioxol-5-yl)-4-(3-fluorophenyl)-3-methylbutanamide;hydrochloride?
N-(6-amino-1,3-benzodioxol-5-yl)-4-(3-fluorophenyl)-3-methylbutanamide;hydrochloride has a molecular weight of 366.82 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1,3-benzodioxol-5-yl)-4-(3-fluorophenyl)-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 119618946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).