N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-methylpropoxy)propanamide

C18H24FN3O2 — CID 47738765

IUPACN-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-methylpropoxy)propanamide
SMILESCc1nccn1-c1ccc(CNC(=O)CCOCC(C)C)cc1F
InChIInChI=1S/C18H24FN3O2/c1-13(2)12-24-9-6-18(23)21-11-15-4-5-17(16(19)10-15)22-8-7-20-14(22)3/h4-5,7-8,10,13H,6,9,11-12H2,1-3H3,(H,21,23)
InChIKeyBETVHCALUWMJHS-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.00
Rot. Bonds8

About N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-methylpropoxy)propanamide

N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-methylpropoxy)propanamide (PubChem CID 47738765) has the molecular formula C18H24FN3O2 and a molecular weight of 333.41 g/mol. Its IUPAC name is N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-methylpropoxy)propanamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-methylpropoxy)propanamide
PubChem CID47738765
Molecular FormulaC18H24FN3O2
Molecular Weight333.41 g/mol
Exact Mass333.19
IUPAC NameN-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-methylpropoxy)propanamide
SMILESCc1nccn1-c1ccc(CNC(=O)CCOCC(C)C)cc1F
InChIInChI=1S/C18H24FN3O2/c1-13(2)12-24-9-6-18(23)21-11-15-4-5-17(16(19)10-15)22-8-7-20-14(22)3/h4-5,7-8,10,13H,6,9,11-12H2,1-3H3,(H,21,23)
InChIKeyBETVHCALUWMJHS-UHFFFAOYSA-N
XLogP3.00
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylbutanamide
CID 120503327
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 55133745
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(4-sulfamoylphenyl)acetamide
CID 56512613
4-fluoro-N-[2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylamino]-2-oxoethyl]benzamide
CID 47933313
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-hydroxy-4-methylpentyl)urea
CID 111505315
ethyl 4-[N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164001
1-[1-(4-cyanophenyl)ethyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]urea
CID 47768484
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-hydroxypentyl)urea
CID 111338279
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)urea
CID 47768392
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3,4-trimethoxybenzamide
CID 47738339
1-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide
CID 119863331
1-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119863330

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-methylpropoxy)propanamide?
The IUPAC name of N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-methylpropoxy)propanamide (CID 47738765) is N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-methylpropoxy)propanamide.
What is the SMILES notation for N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-methylpropoxy)propanamide?
The canonical SMILES for N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-methylpropoxy)propanamide is Cc1nccn1-c1ccc(CNC(=O)CCOCC(C)C)cc1F.
What is the InChIKey of N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-methylpropoxy)propanamide?
The InChIKey is BETVHCALUWMJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O2/c1-13(2)12-24-9-6-18(23)21-11-15-4-5-17(16(19)10-15)22-8-7-20-14(22)3/h4-5,7-8,10,13H,6,9,11-12H2,1-3H3,(H,21,23).
What are the key properties of N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-methylpropoxy)propanamide?
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-methylpropoxy)propanamide has a molecular weight of 333.41 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-methylpropoxy)propanamide is sourced from PubChem (CID 47738765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).