N-(3-fluoro-4-imidazol-1-ylphenyl)-4-(methylamino)butanamide;dihydrochloride

C14H19Cl2FN4O — CID 119860243

IUPACN-(3-fluoro-4-imidazol-1-ylphenyl)-4-(methylamino)butanamide;dihydrochloride
SMILESCNCCCC(=O)Nc1ccc(-n2ccnc2)c(F)c1.Cl.Cl
InChIInChI=1S/C14H17FN4O.2ClH/c1-16-6-2-3-14(20)18-11-4-5-13(12(15)9-11)19-8-7-17-10-19;;/h4-5,7-10,16H,2-3,6H2,1H3,(H,18,20);2*1H
InChIKeyUSBJXLDSBDLTTH-UHFFFAOYSA-N
MW349.24 g/mol
LogP2.79
Rot. Bonds6

About N-(3-fluoro-4-imidazol-1-ylphenyl)-4-(methylamino)butanamide;dihydrochloride

N-(3-fluoro-4-imidazol-1-ylphenyl)-4-(methylamino)butanamide;dihydrochloride (PubChem CID 119860243) has the molecular formula C14H19Cl2FN4O and a molecular weight of 349.24 g/mol. Its IUPAC name is N-(3-fluoro-4-imidazol-1-ylphenyl)-4-(methylamino)butanamide;dihydrochloride.

Molecular Properties

Compound NameN-(3-fluoro-4-imidazol-1-ylphenyl)-4-(methylamino)butanamide;dihydrochloride
PubChem CID119860243
Molecular FormulaC14H19Cl2FN4O
Molecular Weight349.24 g/mol
Exact Mass348.09
IUPAC NameN-(3-fluoro-4-imidazol-1-ylphenyl)-4-(methylamino)butanamide;dihydrochloride
SMILESCNCCCC(=O)Nc1ccc(-n2ccnc2)c(F)c1.Cl.Cl
InChIInChI=1S/C14H17FN4O.2ClH/c1-16-6-2-3-14(20)18-11-4-5-13(12(15)9-11)19-8-7-17-10-19;;/h4-5,7-10,16H,2-3,6H2,1H3,(H,18,20);2*1H
InChIKeyUSBJXLDSBDLTTH-UHFFFAOYSA-N
XLogP2.79
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.24
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-fluoro-4-imidazol-1-ylphenyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 87042094
N-(3-fluoro-4-imidazol-1-ylphenyl)-2-methyl-3-(methylamino)propanamide;dihydrochloride
CID 119860271
N-(6-imidazol-1-yl-3-pyridinyl)-4-(methylamino)butanamide;dihydrochloride
CID 119846827
N-(3,4-difluorophenyl)-4-(methylamino)butanamide
CID 60843097
N-(3-fluoro-4-imidazol-1-ylphenyl)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 55855859
N-(3-fluoro-4-methylphenyl)-4-(methylamino)butanamide
CID 60841509
methyl (2S)-4-(3-fluoro-4-imidazol-1-ylanilino)-2-methyl-4-oxobutanoate
CID 97019374
2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(3-fluoro-4-imidazol-1-ylphenyl)propanamide
CID 155945639
2-fluoro-4-[4-(methylamino)butanoylamino]benzoic acid
CID 113342153
2-(4-chloro-2-methylphenoxy)-N-(3-fluoro-4-imidazol-1-ylphenyl)acetamide
CID 55856249
2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-(3-fluoro-4-imidazol-1-ylphenyl)acetamide
CID 55956292
(2S)-2-amino-N-(3-fluoro-4-imidazol-1-ylphenyl)-3,3-dimethylbutanamide
CID 119860264

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-imidazol-1-ylphenyl)-4-(methylamino)butanamide;dihydrochloride?
The IUPAC name of N-(3-fluoro-4-imidazol-1-ylphenyl)-4-(methylamino)butanamide;dihydrochloride (CID 119860243) is N-(3-fluoro-4-imidazol-1-ylphenyl)-4-(methylamino)butanamide;dihydrochloride.
What is the SMILES notation for N-(3-fluoro-4-imidazol-1-ylphenyl)-4-(methylamino)butanamide;dihydrochloride?
The canonical SMILES for N-(3-fluoro-4-imidazol-1-ylphenyl)-4-(methylamino)butanamide;dihydrochloride is CNCCCC(=O)Nc1ccc(-n2ccnc2)c(F)c1.Cl.Cl.
What is the InChIKey of N-(3-fluoro-4-imidazol-1-ylphenyl)-4-(methylamino)butanamide;dihydrochloride?
The InChIKey is USBJXLDSBDLTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O.2ClH/c1-16-6-2-3-14(20)18-11-4-5-13(12(15)9-11)19-8-7-17-10-19;;/h4-5,7-10,16H,2-3,6H2,1H3,(H,18,20);2*1H.
What are the key properties of N-(3-fluoro-4-imidazol-1-ylphenyl)-4-(methylamino)butanamide;dihydrochloride?
N-(3-fluoro-4-imidazol-1-ylphenyl)-4-(methylamino)butanamide;dihydrochloride has a molecular weight of 349.24 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-imidazol-1-ylphenyl)-4-(methylamino)butanamide;dihydrochloride is sourced from PubChem (CID 119860243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).