2-(4-amino-3,5-dichlorophenyl)-1-[3-[4-[(dimethylamino)methyl]phenyl]cyclohexyl]ethanone

C23H28Cl2N2O — CID 56998193

IUPAC2-(4-amino-3,5-dichlorophenyl)-1-[3-[4-[(dimethylamino)methyl]phenyl]cyclohexyl]ethanone
SMILESCN(C)Cc1ccc(C2CCCC(C(=O)Cc3cc(Cl)c(N)c(Cl)c3)C2)cc1
InChIInChI=1S/C23H28Cl2N2O/c1-27(2)14-15-6-8-17(9-7-15)18-4-3-5-19(13-18)22(28)12-16-10-20(24)23(26)21(25)11-16/h6-11,18-19H,3-5,12-14,26H2,1-2H3
InChIKeyAGKSHWJWGCKPPB-UHFFFAOYSA-N
MW419.40 g/mol
LogP5.72
Rot. Bonds6

About 2-(4-amino-3,5-dichlorophenyl)-1-[3-[4-[(dimethylamino)methyl]phenyl]cyclohexyl]ethanone

2-(4-amino-3,5-dichlorophenyl)-1-[3-[4-[(dimethylamino)methyl]phenyl]cyclohexyl]ethanone (PubChem CID 56998193) has the molecular formula C23H28Cl2N2O and a molecular weight of 419.40 g/mol. Its IUPAC name is 2-(4-amino-3,5-dichlorophenyl)-1-[3-[4-[(dimethylamino)methyl]phenyl]cyclohexyl]ethanone.

Molecular Properties

Compound Name2-(4-amino-3,5-dichlorophenyl)-1-[3-[4-[(dimethylamino)methyl]phenyl]cyclohexyl]ethanone
PubChem CID56998193
Molecular FormulaC23H28Cl2N2O
Molecular Weight419.40 g/mol
Exact Mass418.16
IUPAC Name2-(4-amino-3,5-dichlorophenyl)-1-[3-[4-[(dimethylamino)methyl]phenyl]cyclohexyl]ethanone
SMILESCN(C)Cc1ccc(C2CCCC(C(=O)Cc3cc(Cl)c(N)c(Cl)c3)C2)cc1
InChIInChI=1S/C23H28Cl2N2O/c1-27(2)14-15-6-8-17(9-7-15)18-4-3-5-19(13-18)22(28)12-16-10-20(24)23(26)21(25)11-16/h6-11,18-19H,3-5,12-14,26H2,1-2H3
InChIKeyAGKSHWJWGCKPPB-UHFFFAOYSA-N
XLogP5.72
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.40
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3,5-dichlorophenyl)-1-[3-[4-[(dimethylamino)methyl]phenyl]cyclohexyl]ethanone?
The IUPAC name of 2-(4-amino-3,5-dichlorophenyl)-1-[3-[4-[(dimethylamino)methyl]phenyl]cyclohexyl]ethanone (CID 56998193) is 2-(4-amino-3,5-dichlorophenyl)-1-[3-[4-[(dimethylamino)methyl]phenyl]cyclohexyl]ethanone.
What is the SMILES notation for 2-(4-amino-3,5-dichlorophenyl)-1-[3-[4-[(dimethylamino)methyl]phenyl]cyclohexyl]ethanone?
The canonical SMILES for 2-(4-amino-3,5-dichlorophenyl)-1-[3-[4-[(dimethylamino)methyl]phenyl]cyclohexyl]ethanone is CN(C)Cc1ccc(C2CCCC(C(=O)Cc3cc(Cl)c(N)c(Cl)c3)C2)cc1.
What is the InChIKey of 2-(4-amino-3,5-dichlorophenyl)-1-[3-[4-[(dimethylamino)methyl]phenyl]cyclohexyl]ethanone?
The InChIKey is AGKSHWJWGCKPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N2O/c1-27(2)14-15-6-8-17(9-7-15)18-4-3-5-19(13-18)22(28)12-16-10-20(24)23(26)21(25)11-16/h6-11,18-19H,3-5,12-14,26H2,1-2H3.
What are the key properties of 2-(4-amino-3,5-dichlorophenyl)-1-[3-[4-[(dimethylamino)methyl]phenyl]cyclohexyl]ethanone?
2-(4-amino-3,5-dichlorophenyl)-1-[3-[4-[(dimethylamino)methyl]phenyl]cyclohexyl]ethanone has a molecular weight of 419.40 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3,5-dichlorophenyl)-1-[3-[4-[(dimethylamino)methyl]phenyl]cyclohexyl]ethanone is sourced from PubChem (CID 56998193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).