3-(2,4-dimethylanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one

C21H27N3O — CID 109027051

IUPAC3-(2,4-dimethylanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCc1ccc(NCCC(=O)N2CCN(c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C21H27N3O/c1-17-8-9-20(18(2)16-17)22-11-10-21(25)24-14-12-23(13-15-24)19-6-4-3-5-7-19/h3-9,16,22H,10-15H2,1-2H3
InChIKeyFHSSNRUORNJAKD-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.45
Rot. Bonds5

About 3-(2,4-dimethylanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one

3-(2,4-dimethylanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one (PubChem CID 109027051) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 3-(2,4-dimethylanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(2,4-dimethylanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one
PubChem CID109027051
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name3-(2,4-dimethylanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCc1ccc(NCCC(=O)N2CCN(c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C21H27N3O/c1-17-8-9-20(18(2)16-17)22-11-10-21(25)24-14-12-23(13-15-24)19-6-4-3-5-7-19/h3-9,16,22H,10-15H2,1-2H3
InChIKeyFHSSNRUORNJAKD-UHFFFAOYSA-N
XLogP3.45
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,4-dimethylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 109029979
2-(2,4-dimethylphenyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 7595587
3-(2,3-dichloroanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 109029351
3-(ethylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 62831183
N-[3-[[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]amino]phenyl]acetamide
CID 109027097
3-(2,6-dichloroanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 109027122
3-(2,4-dimethylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 109035216
3-(3-chloro-4-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 109029310
3-(2,5-dimethylanilino)-1-piperidin-1-ylpropan-1-one
CID 109013832
1-(2,3-dihydroindol-1-yl)-3-(2,4-dimethylanilino)propan-1-one
CID 109034719
N-(2,6-dichlorophenyl)-4-[4-[3-(2,4-dimethylanilino)propanoylamino]phenyl]piperazine-1-carboxamide
CID 58258613
3-(3-methylphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 127121714

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(2,4-dimethylanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one (CID 109027051) is 3-(2,4-dimethylanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(2,4-dimethylanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(2,4-dimethylanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one is Cc1ccc(NCCC(=O)N2CCN(c3ccccc3)CC2)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one?
The InChIKey is FHSSNRUORNJAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-17-8-9-20(18(2)16-17)22-11-10-21(25)24-14-12-23(13-15-24)19-6-4-3-5-7-19/h3-9,16,22H,10-15H2,1-2H3.
What are the key properties of 3-(2,4-dimethylanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one?
3-(2,4-dimethylanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one has a molecular weight of 337.47 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 109027051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).