2-amino-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-methylbut-3-en-1-one

C21H22Cl3N3O — CID 163978720

IUPAC2-amino-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-methylbut-3-en-1-one
SMILESC=C(C)C(N)C(=O)N1CCN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H22Cl3N3O/c1-13(2)20(25)21(28)26-9-10-27(18-8-7-16(23)11-17(18)24)19(12-26)14-3-5-15(22)6-4-14/h3-8,11,19-20H,1,9-10,12,25H2,2H3
InChIKeySWMFTUWOAACFGD-UHFFFAOYSA-N
MW438.79 g/mol
LogP4.94
Rot. Bonds4

About 2-amino-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-methylbut-3-en-1-one

2-amino-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-methylbut-3-en-1-one (PubChem CID 163978720) has the molecular formula C21H22Cl3N3O and a molecular weight of 438.79 g/mol. Its IUPAC name is 2-amino-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-methylbut-3-en-1-one.

Molecular Properties

Compound Name2-amino-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-methylbut-3-en-1-one
PubChem CID163978720
Molecular FormulaC21H22Cl3N3O
Molecular Weight438.79 g/mol
Exact Mass437.08
IUPAC Name2-amino-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-methylbut-3-en-1-one
SMILESC=C(C)C(N)C(=O)N1CCN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H22Cl3N3O/c1-13(2)20(25)21(28)26-9-10-27(18-8-7-16(23)11-17(18)24)19(12-26)14-3-5-15(22)6-4-14/h3-8,11,19-20H,1,9-10,12,25H2,2H3
InChIKeySWMFTUWOAACFGD-UHFFFAOYSA-N
XLogP4.94
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.79
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]butan-1-one
CID 143237811
1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-methylpentan-1-one
CID 59261899
(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-phenylpropan-1-one
CID 59261610
1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-phenylpropan-1-one
CID 59261926
(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-phenylethanone
CID 59261834
1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-methyl-2-phenylbutan-1-one
CID 59262015
1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(4-methoxyphenyl)ethanone
CID 59261841
1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]ethanone
CID 143237547
1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(3-hydroxyphenyl)ethanone
CID 59261740
1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethanone
CID 59261925
1-[4-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]piperidin-1-yl]ethanone
CID 11496417
1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(2-hydroxynaphthalen-1-yl)ethanone
CID 59261978

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-methylbut-3-en-1-one?
The IUPAC name of 2-amino-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-methylbut-3-en-1-one (CID 163978720) is 2-amino-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-methylbut-3-en-1-one.
What is the SMILES notation for 2-amino-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-methylbut-3-en-1-one?
The canonical SMILES for 2-amino-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-methylbut-3-en-1-one is C=C(C)C(N)C(=O)N1CCN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-amino-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-methylbut-3-en-1-one?
The InChIKey is SWMFTUWOAACFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl3N3O/c1-13(2)20(25)21(28)26-9-10-27(18-8-7-16(23)11-17(18)24)19(12-26)14-3-5-15(22)6-4-14/h3-8,11,19-20H,1,9-10,12,25H2,2H3.
What are the key properties of 2-amino-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-methylbut-3-en-1-one?
2-amino-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-methylbut-3-en-1-one has a molecular weight of 438.79 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-methylbut-3-en-1-one is sourced from PubChem (CID 163978720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).