2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide;dihydrochloride

C17H27Cl2FN4O2 — CID 120502556

IUPAC2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide;dihydrochloride
SMILESCC(N)C(C)C(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1.Cl.Cl
InChIInChI=1S/C17H25FN4O2.2ClH/c1-12(13(2)19)17(24)22-9-7-21(8-10-22)11-16(23)20-15-5-3-14(18)4-6-15;;/h3-6,12-13H,7-11,19H2,1-2H3,(H,20,23);2*1H
InChIKeyLNGTXRDOLPMCPJ-UHFFFAOYSA-N
MW409.33 g/mol
LogP1.74
Rot. Bonds5

About 2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide;dihydrochloride

2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide;dihydrochloride (PubChem CID 120502556) has the molecular formula C17H27Cl2FN4O2 and a molecular weight of 409.33 g/mol. Its IUPAC name is 2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide;dihydrochloride.

Molecular Properties

Compound Name2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide;dihydrochloride
PubChem CID120502556
Molecular FormulaC17H27Cl2FN4O2
Molecular Weight409.33 g/mol
Exact Mass408.15
IUPAC Name2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide;dihydrochloride
SMILESCC(N)C(C)C(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1.Cl.Cl
InChIInChI=1S/C17H25FN4O2.2ClH/c1-12(13(2)19)17(24)22-9-7-21(8-10-22)11-16(23)20-15-5-3-14(18)4-6-15;;/h3-6,12-13H,7-11,19H2,1-2H3,(H,20,23);2*1H
InChIKeyLNGTXRDOLPMCPJ-UHFFFAOYSA-N
XLogP1.74
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.33
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3-amino-2-methyl-3-phenylpropanoyl)piperazin-1-yl]-N-phenylacetamide
CID 119840848
N-(4-fluorophenyl)-2-[4-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 8719254
(2S)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
CID 9435992
3-amino-N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-methylbutanamide;dihydrochloride
CID 120502947
2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyl]piperazin-1-yl]-N-propylacetamide
CID 55372552
2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 120502572
2-[4-[2-(4-cyanophenoxy)propanoyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 46655001
2-[4-[2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 55364379
N-(4-fluorophenyl)-2-[4-[(1S,2R)-2-methylcyclopropanecarbonyl]piperazin-1-yl]acetamide
CID 9021895
2-[4-[(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9435978
N-(4-fluorophenyl)-2-[4-(morpholine-4-carbonyl)piperazin-1-yl]acetamide
CID 1091485
N-(3-fluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide
CID 27855792

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide;dihydrochloride?
The IUPAC name of 2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide;dihydrochloride (CID 120502556) is 2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide;dihydrochloride.
What is the SMILES notation for 2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide;dihydrochloride?
The canonical SMILES for 2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide;dihydrochloride is CC(N)C(C)C(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1.Cl.Cl.
What is the InChIKey of 2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide;dihydrochloride?
The InChIKey is LNGTXRDOLPMCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN4O2.2ClH/c1-12(13(2)19)17(24)22-9-7-21(8-10-22)11-16(23)20-15-5-3-14(18)4-6-15;;/h3-6,12-13H,7-11,19H2,1-2H3,(H,20,23);2*1H.
What are the key properties of 2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide;dihydrochloride?
2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide;dihydrochloride has a molecular weight of 409.33 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide;dihydrochloride is sourced from PubChem (CID 120502556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).