3-(2,4-dimethylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one

C24H31N3O — CID 109029979

IUPAC3-(2,4-dimethylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
SMILESCc1ccc(NCCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C24H31N3O/c1-20-10-11-23(21(2)19-20)25-13-12-24(28)27-17-15-26(16-18-27)14-6-9-22-7-4-3-5-8-22/h3-11,19,25H,12-18H2,1-2H3/b9-6+
InChIKeyIMCYHTDXHMNKQV-RMKNXTFCSA-N
MW377.53 g/mol
LogP3.96
Rot. Bonds7

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

3-(2,4-dimethylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one (PubChem CID 109029979) has the molecular formula C24H31N3O and a molecular weight of 377.53 g/mol. Its IUPAC name is 3-(2,4-dimethylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,4-dimethylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
PubChem CID109029979
Molecular FormulaC24H31N3O
Molecular Weight377.53 g/mol
Exact Mass377.25
IUPAC Name3-(2,4-dimethylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
SMILESCc1ccc(NCCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C24H31N3O/c1-20-10-11-23(21(2)19-20)25-13-12-24(28)27-17-15-26(16-18-27)14-6-9-22-7-4-3-5-8-22/h3-11,19,25H,12-18H2,1-2H3/b9-6+
InChIKeyIMCYHTDXHMNKQV-RMKNXTFCSA-N
XLogP3.96
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3-(2,4,6-trimethylanilino)propan-1-one
CID 109029991
N-(2,4-dimethylphenyl)-4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]butanamide
CID 177374611
3-(3-chloro-2-methylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 109029997
3-(2,4-dimethylanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 109027051
2-(2-methylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 109004538
N-(2,4-dimethylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]propanamide
CID 177374603
N-(2,5-dimethylphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 1490961
3-(4-ethylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 109029986
tert-butyl N-[3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]carbamate
CID 51211032
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentane-1,4-dione
CID 110374219
4-(4-methylphenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one
CID 55771645
1-(2-methylphenyl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butane-1,4-dione
CID 110414418

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2,4-dimethylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one (CID 109029979) is 3-(2,4-dimethylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,4-dimethylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2,4-dimethylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one is Cc1ccc(NCCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one?
The InChIKey is IMCYHTDXHMNKQV-RMKNXTFCSA-N. The full InChI is InChI=1S/C24H31N3O/c1-20-10-11-23(21(2)19-20)25-13-12-24(28)27-17-15-26(16-18-27)14-6-9-22-7-4-3-5-8-22/h3-11,19,25H,12-18H2,1-2H3/b9-6+.
What are the key properties of 3-(2,4-dimethylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one?
3-(2,4-dimethylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one has a molecular weight of 377.53 g/mol, XLogP of 3.96, 7 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-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 109029979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).