N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-(methylamino)propanamide;trihydrochloride

C17H30Cl3FN4O — CID 119902213

IUPACN-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-(methylamino)propanamide;trihydrochloride
SMILESCNCC(C)C(=O)NCCN1CCN(c2ccc(F)cc2)CC1.Cl.Cl.Cl
InChIInChI=1S/C17H27FN4O.3ClH/c1-14(13-19-2)17(23)20-7-8-21-9-11-22(12-10-21)16-5-3-15(18)4-6-16;;;/h3-6,14,19H,7-13H2,1-2H3,(H,20,23);3*1H
InChIKeyLJBUBEGAAGTBEG-UHFFFAOYSA-N
MW431.81 g/mol
LogP2.18
Rot. Bonds7

About N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-(methylamino)propanamide;trihydrochloride

N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-(methylamino)propanamide;trihydrochloride (PubChem CID 119902213) has the molecular formula C17H30Cl3FN4O and a molecular weight of 431.81 g/mol. Its IUPAC name is N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-(methylamino)propanamide;trihydrochloride.

Molecular Properties

Compound NameN-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-(methylamino)propanamide;trihydrochloride
PubChem CID119902213
Molecular FormulaC17H30Cl3FN4O
Molecular Weight431.81 g/mol
Exact Mass430.15
IUPAC NameN-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-(methylamino)propanamide;trihydrochloride
SMILESCNCC(C)C(=O)NCCN1CCN(c2ccc(F)cc2)CC1.Cl.Cl.Cl
InChIInChI=1S/C17H27FN4O.3ClH/c1-14(13-19-2)17(23)20-7-8-21-9-11-22(12-10-21)16-5-3-15(18)4-6-16;;;/h3-6,14,19H,7-13H2,1-2H3,(H,20,23);3*1H
InChIKeyLJBUBEGAAGTBEG-UHFFFAOYSA-N
XLogP2.18
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.81
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-pyrrol-1-ylpropanamide
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N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,2-dimethylpropanamide
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CID 42266590
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-phenylmethoxypropanamide
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3-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methylpropyl)propanamide
CID 109012594
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N'-(2-methoxyethyl)oxamide
CID 42268631
2-(4-fluorophenoxy)-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide
CID 46601982
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzamide
CID 42266693
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,6-dimethoxybenzamide
CID 42266552
1-(2-fluorophenyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]urea
CID 38272106

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-(methylamino)propanamide;trihydrochloride?
The IUPAC name of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-(methylamino)propanamide;trihydrochloride (CID 119902213) is N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-(methylamino)propanamide;trihydrochloride.
What is the SMILES notation for N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-(methylamino)propanamide;trihydrochloride?
The canonical SMILES for N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-(methylamino)propanamide;trihydrochloride is CNCC(C)C(=O)NCCN1CCN(c2ccc(F)cc2)CC1.Cl.Cl.Cl.
What is the InChIKey of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-(methylamino)propanamide;trihydrochloride?
The InChIKey is LJBUBEGAAGTBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN4O.3ClH/c1-14(13-19-2)17(23)20-7-8-21-9-11-22(12-10-21)16-5-3-15(18)4-6-16;;;/h3-6,14,19H,7-13H2,1-2H3,(H,20,23);3*1H.
What are the key properties of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-(methylamino)propanamide;trihydrochloride?
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-(methylamino)propanamide;trihydrochloride has a molecular weight of 431.81 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-(methylamino)propanamide;trihydrochloride is sourced from PubChem (CID 119902213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).