3-(2-aminophenyl)-1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one

C28H31N3O — CID 68744413

IUPAC3-(2-aminophenyl)-1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
SMILESCc1cc(C)cc(-c2ccc(N3CCN(C)CC3)c(C(=O)C=Cc3ccccc3N)c2)c1
InChIInChI=1S/C28H31N3O/c1-20-16-21(2)18-24(17-20)23-8-10-27(31-14-12-30(3)13-15-31)25(19-23)28(32)11-9-22-6-4-5-7-26(22)29/h4-11,16-19H,12-15,29H2,1-3H3
InChIKeyNGUIKJWUEWABSG-UHFFFAOYSA-N
MW425.58 g/mol
LogP5.20
Rot. Bonds5

About 3-(2-aminophenyl)-1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one

3-(2-aminophenyl)-1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one (PubChem CID 68744413) has the molecular formula C28H31N3O and a molecular weight of 425.58 g/mol. Its IUPAC name is 3-(2-aminophenyl)-1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-aminophenyl)-1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
PubChem CID68744413
Molecular FormulaC28H31N3O
Molecular Weight425.58 g/mol
Exact Mass425.25
IUPAC Name3-(2-aminophenyl)-1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
SMILESCc1cc(C)cc(-c2ccc(N3CCN(C)CC3)c(C(=O)C=Cc3ccccc3N)c2)c1
InChIInChI=1S/C28H31N3O/c1-20-16-21(2)18-24(17-20)23-8-10-27(31-14-12-30(3)13-15-31)25(19-23)28(32)11-9-22-6-4-5-7-26(22)29/h4-11,16-19H,12-15,29H2,1-3H3
InChIKeyNGUIKJWUEWABSG-UHFFFAOYSA-N
XLogP5.20
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-1-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 68744190
1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-3-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 68744995
3-[3-[2-(dimethylamino)ethylamino]phenyl]-1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 68745932
3-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 68744169
(E)-3-[4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-1-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 68744805
3-(2-fluoro-4-methoxyphenyl)-1-[2-(4-methylpiperazin-1-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]prop-2-en-1-one
CID 68742637
3-(2,6-difluorophenyl)-1-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 68744017
(E)-3-(2-fluoro-4-methoxyphenyl)-1-[5-(2-methoxyphenyl)-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-en-1-one
CID 68746656
(E)-3-[2-[(dimethylamino)methyl]phenyl]-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(2-methylphenyl)phenyl]prop-2-en-1-one
CID 68744871
1-(2-fluoro-4-methoxyphenyl)-3-[5-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 68744086
2-(4-methylpiperazin-1-yl)-5-phenylaniline
CID 175786504
1-(2-fluoro-4-methoxyphenyl)-3-[5-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 68745002

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?
The IUPAC name of 3-(2-aminophenyl)-1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one (CID 68744413) is 3-(2-aminophenyl)-1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-(2-aminophenyl)-1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for 3-(2-aminophenyl)-1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one is Cc1cc(C)cc(-c2ccc(N3CCN(C)CC3)c(C(=O)C=Cc3ccccc3N)c2)c1.
What is the InChIKey of 3-(2-aminophenyl)-1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?
The InChIKey is NGUIKJWUEWABSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O/c1-20-16-21(2)18-24(17-20)23-8-10-27(31-14-12-30(3)13-15-31)25(19-23)28(32)11-9-22-6-4-5-7-26(22)29/h4-11,16-19H,12-15,29H2,1-3H3.
What are the key properties of 3-(2-aminophenyl)-1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?
3-(2-aminophenyl)-1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 425.58 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 68744413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).