1-(4-amino-3,5-dichlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]ethanone;1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one

C25H34Cl3N3O4 — CID 162171894

IUPAC1-(4-amino-3,5-dichlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]ethanone;1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one
SMILESCC(C)(CO)NCC(=O)c1cc(Cl)c(N)c(Cl)c1.CC(NC(C)(C)CO)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO2.C12H16Cl2N2O2/c1-9(15-13(2,3)8-16)12(17)10-5-4-6-11(14)7-10;1-12(2,6-17)16-5-10(18)7-3-8(13)11(15)9(14)4-7/h4-7,9,15-16H,8H2,1-3H3;3-4,16-17H,5-6,15H2,1-2H3
InChIKeyZNXCVBUBHSZBSR-UHFFFAOYSA-N
MW546.92 g/mol
LogP4.39
Rot. Bonds10

About 1-(4-amino-3,5-dichlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]ethanone;1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one

1-(4-amino-3,5-dichlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]ethanone;1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one (PubChem CID 162171894) has the molecular formula C25H34Cl3N3O4 and a molecular weight of 546.92 g/mol. Its IUPAC name is 1-(4-amino-3,5-dichlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]ethanone;1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one.

Molecular Properties

Compound Name1-(4-amino-3,5-dichlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]ethanone;1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one
PubChem CID162171894
Molecular FormulaC25H34Cl3N3O4
Molecular Weight546.92 g/mol
Exact Mass545.16
IUPAC Name1-(4-amino-3,5-dichlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]ethanone;1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one
SMILESCC(C)(CO)NCC(=O)c1cc(Cl)c(N)c(Cl)c1.CC(NC(C)(C)CO)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO2.C12H16Cl2N2O2/c1-9(15-13(2,3)8-16)12(17)10-5-4-6-11(14)7-10;1-12(2,6-17)16-5-10(18)7-3-8(13)11(15)9(14)4-7/h4-7,9,15-16H,8H2,1-3H3;3-4,16-17H,5-6,15H2,1-2H3
InChIKeyZNXCVBUBHSZBSR-UHFFFAOYSA-N
XLogP4.39
TPSA124.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.92
LogP ≤ 54.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(4-amino-3,5-dichlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]ethanone;1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one with MolForge

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Related Compounds

1-(3-chlorophenyl)-2-(2-methylbutan-2-ylamino)propan-1-one;hydrochloride
CID 3031068
bis(2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one);dihydrochloride
CID 69303018
(2R)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;hydrobromide
CID 73416166
(2S)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;hydrobromide
CID 73416165
2-(tert-butylamino)-1-(3-chlorophenyl)-4-methylpentan-1-one
CID 44542657
1-(4-amino-3-chloro-5-fluorophenyl)-2-(2-methylbutan-2-ylamino)ethanone;hydrochloride
CID 22765874
(2R)-2-(tert-butylamino)-1-(3-chlorophenyl)-2-deuteriopropan-1-one
CID 72950433
(2R)-2-amino-1-(3-chlorophenyl)propan-1-one
CID 58665961
2-(tert-butylamino)-1-(3-chlorophenyl)pentan-1-one
CID 3029724
1-(3-chlorophenyl)-3,3,3-trideuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one
CID 45280686
(2R)-1-(3-chlorophenyl)-2-deuterio-2,4,4-trimethylpentan-1-one
CID 153145268
1-(3-chlorophenyl)-2-deuterio-2,4,4-trimethylpentan-1-one
CID 153145267

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,5-dichlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]ethanone;1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one?
The IUPAC name of 1-(4-amino-3,5-dichlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]ethanone;1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one (CID 162171894) is 1-(4-amino-3,5-dichlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]ethanone;1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one.
What is the SMILES notation for 1-(4-amino-3,5-dichlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]ethanone;1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one?
The canonical SMILES for 1-(4-amino-3,5-dichlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]ethanone;1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one is CC(C)(CO)NCC(=O)c1cc(Cl)c(N)c(Cl)c1.CC(NC(C)(C)CO)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 1-(4-amino-3,5-dichlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]ethanone;1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one?
The InChIKey is ZNXCVBUBHSZBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2.C12H16Cl2N2O2/c1-9(15-13(2,3)8-16)12(17)10-5-4-6-11(14)7-10;1-12(2,6-17)16-5-10(18)7-3-8(13)11(15)9(14)4-7/h4-7,9,15-16H,8H2,1-3H3;3-4,16-17H,5-6,15H2,1-2H3.
What are the key properties of 1-(4-amino-3,5-dichlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]ethanone;1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one?
1-(4-amino-3,5-dichlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]ethanone;1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one has a molecular weight of 546.92 g/mol, XLogP of 4.39, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,5-dichlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]ethanone;1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one is sourced from PubChem (CID 162171894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).