3-amino-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide;dihydrochloride

C15H21Cl2FN4O — CID 119837361

IUPAC3-amino-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide;dihydrochloride
SMILESCC(N)CC(=O)NC(c1ccccc1F)c1nccn1C.Cl.Cl
InChIInChI=1S/C15H19FN4O.2ClH/c1-10(17)9-13(21)19-14(15-18-7-8-20(15)2)11-5-3-4-6-12(11)16;;/h3-8,10,14H,9,17H2,1-2H3,(H,19,21);2*1H
InChIKeyRKHCJVFHXAYBPH-UHFFFAOYSA-N
MW363.26 g/mol
LogP2.35
Rot. Bonds5

About 3-amino-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide;dihydrochloride

3-amino-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide;dihydrochloride (PubChem CID 119837361) has the molecular formula C15H21Cl2FN4O and a molecular weight of 363.26 g/mol. Its IUPAC name is 3-amino-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide;dihydrochloride
PubChem CID119837361
Molecular FormulaC15H21Cl2FN4O
Molecular Weight363.26 g/mol
Exact Mass362.11
IUPAC Name3-amino-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide;dihydrochloride
SMILESCC(N)CC(=O)NC(c1ccccc1F)c1nccn1C.Cl.Cl
InChIInChI=1S/C15H19FN4O.2ClH/c1-10(17)9-13(21)19-14(15-18-7-8-20(15)2)11-5-3-4-6-12(11)16;;/h3-8,10,14H,9,17H2,1-2H3,(H,19,21);2*1H
InChIKeyRKHCJVFHXAYBPH-UHFFFAOYSA-N
XLogP2.35
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide;dihydrochloride?
The IUPAC name of 3-amino-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide;dihydrochloride (CID 119837361) is 3-amino-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide;dihydrochloride.
What is the SMILES notation for 3-amino-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide;dihydrochloride?
The canonical SMILES for 3-amino-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide;dihydrochloride is CC(N)CC(=O)NC(c1ccccc1F)c1nccn1C.Cl.Cl.
What is the InChIKey of 3-amino-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide;dihydrochloride?
The InChIKey is RKHCJVFHXAYBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4O.2ClH/c1-10(17)9-13(21)19-14(15-18-7-8-20(15)2)11-5-3-4-6-12(11)16;;/h3-8,10,14H,9,17H2,1-2H3,(H,19,21);2*1H.
What are the key properties of 3-amino-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide;dihydrochloride?
3-amino-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide;dihydrochloride has a molecular weight of 363.26 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide;dihydrochloride is sourced from PubChem (CID 119837361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).