3-(2,3-dimethylanilino)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one

C21H26FN3O — CID 109029829

IUPAC3-(2,3-dimethylanilino)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
SMILESCc1cccc(NCCC(=O)N2CCN(c3ccccc3F)CC2)c1C
InChIInChI=1S/C21H26FN3O/c1-16-6-5-8-19(17(16)2)23-11-10-21(26)25-14-12-24(13-15-25)20-9-4-3-7-18(20)22/h3-9,23H,10-15H2,1-2H3
InChIKeyDMPLJMOAZJRPTH-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.59
Rot. Bonds5

About 3-(2,3-dimethylanilino)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one

3-(2,3-dimethylanilino)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one (PubChem CID 109029829) has the molecular formula C21H26FN3O and a molecular weight of 355.46 g/mol. Its IUPAC name is 3-(2,3-dimethylanilino)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,3-dimethylanilino)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
PubChem CID109029829
Molecular FormulaC21H26FN3O
Molecular Weight355.46 g/mol
Exact Mass355.21
IUPAC Name3-(2,3-dimethylanilino)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
SMILESCc1cccc(NCCC(=O)N2CCN(c3ccccc3F)CC2)c1C
InChIInChI=1S/C21H26FN3O/c1-16-6-5-8-19(17(16)2)23-11-10-21(26)25-14-12-24(13-15-25)20-9-4-3-7-18(20)22/h3-9,23H,10-15H2,1-2H3
InChIKeyDMPLJMOAZJRPTH-UHFFFAOYSA-N
XLogP3.59
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,3-dimethylphenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropanamide
CID 108950685
3-(2,3-dimethylanilino)-1-piperidin-1-ylpropan-1-one
CID 109013836
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(2-methylphenyl)methylamino]propan-1-one
CID 109019284
3-(2,4-dichloroanilino)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109029884
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-methylpropylamino)propan-1-one
CID 109012792
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]acetamide
CID 2511652
1-(2,3-dihydroindol-1-yl)-3-(2,3-dimethylanilino)propan-1-one
CID 109034724
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-methoxyethylamino)propan-1-one
CID 109015201
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2-fluorobenzamide
CID 17451155
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 109011710
N-(2,3-dimethylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 113168884
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(prop-2-enylamino)propan-1-one
CID 109012047

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylanilino)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2,3-dimethylanilino)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one (CID 109029829) is 3-(2,3-dimethylanilino)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,3-dimethylanilino)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2,3-dimethylanilino)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one is Cc1cccc(NCCC(=O)N2CCN(c3ccccc3F)CC2)c1C.
What is the InChIKey of 3-(2,3-dimethylanilino)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is DMPLJMOAZJRPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O/c1-16-6-5-8-19(17(16)2)23-11-10-21(26)25-14-12-24(13-15-25)20-9-4-3-7-18(20)22/h3-9,23H,10-15H2,1-2H3.
What are the key properties of 3-(2,3-dimethylanilino)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one?
3-(2,3-dimethylanilino)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 355.46 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylanilino)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 109029829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).