1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3-(2,4,6-trimethylanilino)propan-1-one

C25H33N3O — CID 109029991

IUPAC1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3-(2,4,6-trimethylanilino)propan-1-one
SMILESCc1cc(C)c(NCCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C25H33N3O/c1-20-18-21(2)25(22(3)19-20)26-12-11-24(29)28-16-14-27(15-17-28)13-7-10-23-8-5-4-6-9-23/h4-10,18-19,26H,11-17H2,1-3H3/b10-7+
InChIKeyHHBGPUGGRGHCCX-JXMROGBWSA-N
MW391.56 g/mol
LogP4.27
Rot. Bonds7

About 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3-(2,4,6-trimethylanilino)propan-1-one

1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3-(2,4,6-trimethylanilino)propan-1-one (PubChem CID 109029991) has the molecular formula C25H33N3O and a molecular weight of 391.56 g/mol. Its IUPAC name is 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3-(2,4,6-trimethylanilino)propan-1-one.

Molecular Properties

Compound Name1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3-(2,4,6-trimethylanilino)propan-1-one
PubChem CID109029991
Molecular FormulaC25H33N3O
Molecular Weight391.56 g/mol
Exact Mass391.26
IUPAC Name1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3-(2,4,6-trimethylanilino)propan-1-one
SMILESCc1cc(C)c(NCCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C25H33N3O/c1-20-18-21(2)25(22(3)19-20)26-12-11-24(29)28-16-14-27(15-17-28)13-7-10-23-8-5-4-6-9-23/h4-10,18-19,26H,11-17H2,1-3H3/b10-7+
InChIKeyHHBGPUGGRGHCCX-JXMROGBWSA-N
XLogP4.27
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3-(2,4,6-trimethylanilino)propan-1-one with MolForge

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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
3-(4-ethylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 109029986
3-(3-chloro-2-methylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 109029997
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
(3,5-dimethylphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4649458
1-(2-methylphenyl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butane-1,4-dione
CID 110414418
2-(2-methylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 109004538
N-(2,4-dimethylphenyl)-4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]butanamide
CID 177374611
4-(4-methylphenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one
CID 55771645
3-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one
CID 4116088
2-methylsulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 112790630

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3-(2,4,6-trimethylanilino)propan-1-one?
The IUPAC name of 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3-(2,4,6-trimethylanilino)propan-1-one (CID 109029991) is 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3-(2,4,6-trimethylanilino)propan-1-one.
What is the SMILES notation for 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3-(2,4,6-trimethylanilino)propan-1-one?
The canonical SMILES for 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3-(2,4,6-trimethylanilino)propan-1-one is Cc1cc(C)c(NCCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c(C)c1.
What is the InChIKey of 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3-(2,4,6-trimethylanilino)propan-1-one?
The InChIKey is HHBGPUGGRGHCCX-JXMROGBWSA-N. The full InChI is InChI=1S/C25H33N3O/c1-20-18-21(2)25(22(3)19-20)26-12-11-24(29)28-16-14-27(15-17-28)13-7-10-23-8-5-4-6-9-23/h4-10,18-19,26H,11-17H2,1-3H3/b10-7+.
What are the key properties of 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3-(2,4,6-trimethylanilino)propan-1-one?
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3-(2,4,6-trimethylanilino)propan-1-one has a molecular weight of 391.56 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3-(2,4,6-trimethylanilino)propan-1-one is sourced from PubChem (CID 109029991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).