2-(4-chlorophenoxy)-N-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]acetamide;[2-[[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-2-oxo-1-phenylethyl] acetate

C49H62Cl2N4O5 — CID 159039456

IUPAC2-(4-chlorophenoxy)-N-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]acetamide;[2-[[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-2-oxo-1-phenylethyl] acetate
SMILESCC(=O)OC(C(=O)NC1CCC(Cc2cccc(Cl)c2)(N(C)C)CC1)c1ccccc1.Cc1ccc(CC2(N(C)C)CCC(NC(=O)COc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C25H31ClN2O3.C24H31ClN2O2/c1-18(29)31-23(20-9-5-4-6-10-20)24(30)27-22-12-14-25(15-13-22,28(2)3)17-19-8-7-11-21(26)16-19;1-18-4-6-19(7-5-18)16-24(27(2)3)14-12-21(13-15-24)26-23(28)17-29-22-10-8-20(25)9-11-22/h4-11,16,22-23H,12-15,17H2,1-3H3,(H,27,30);4-11,21H,12-17H2,1-3H3,(H,26,28)
InChIKeyJVWGAKFQEKZBDG-UHFFFAOYSA-N
MW857.96 g/mol
LogP9.18
Rot. Bonds14

About 2-(4-chlorophenoxy)-N-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]acetamide;[2-[[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-2-oxo-1-phenylethyl] acetate

2-(4-chlorophenoxy)-N-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]acetamide;[2-[[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-2-oxo-1-phenylethyl] acetate (PubChem CID 159039456) has the molecular formula C49H62Cl2N4O5 and a molecular weight of 857.96 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]acetamide;[2-[[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-2-oxo-1-phenylethyl] acetate.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]acetamide;[2-[[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-2-oxo-1-phenylethyl] acetate
PubChem CID159039456
Molecular FormulaC49H62Cl2N4O5
Molecular Weight857.96 g/mol
Exact Mass856.41
IUPAC Name2-(4-chlorophenoxy)-N-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]acetamide;[2-[[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-2-oxo-1-phenylethyl] acetate
SMILESCC(=O)OC(C(=O)NC1CCC(Cc2cccc(Cl)c2)(N(C)C)CC1)c1ccccc1.Cc1ccc(CC2(N(C)C)CCC(NC(=O)COc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C25H31ClN2O3.C24H31ClN2O2/c1-18(29)31-23(20-9-5-4-6-10-20)24(30)27-22-12-14-25(15-13-22,28(2)3)17-19-8-7-11-21(26)16-19;1-18-4-6-19(7-5-18)16-24(27(2)3)14-12-21(13-15-24)26-23(28)17-29-22-10-8-20(25)9-11-22/h4-11,16,22-23H,12-15,17H2,1-3H3,(H,27,30);4-11,21H,12-17H2,1-3H3,(H,26,28)
InChIKeyJVWGAKFQEKZBDG-UHFFFAOYSA-N
XLogP9.18
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.96
LogP ≤ 59.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(4-chlorophenoxy)-N-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]acetamide;[2-[[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-2-oxo-1-phenylethyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]acetamide;[2-[[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-2-oxo-1-phenylethyl] acetate?
The IUPAC name of 2-(4-chlorophenoxy)-N-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]acetamide;[2-[[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-2-oxo-1-phenylethyl] acetate (CID 159039456) is 2-(4-chlorophenoxy)-N-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]acetamide;[2-[[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-2-oxo-1-phenylethyl] acetate.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]acetamide;[2-[[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-2-oxo-1-phenylethyl] acetate?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]acetamide;[2-[[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-2-oxo-1-phenylethyl] acetate is CC(=O)OC(C(=O)NC1CCC(Cc2cccc(Cl)c2)(N(C)C)CC1)c1ccccc1.Cc1ccc(CC2(N(C)C)CCC(NC(=O)COc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]acetamide;[2-[[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-2-oxo-1-phenylethyl] acetate?
The InChIKey is JVWGAKFQEKZBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O3.C24H31ClN2O2/c1-18(29)31-23(20-9-5-4-6-10-20)24(30)27-22-12-14-25(15-13-22,28(2)3)17-19-8-7-11-21(26)16-19;1-18-4-6-19(7-5-18)16-24(27(2)3)14-12-21(13-15-24)26-23(28)17-29-22-10-8-20(25)9-11-22/h4-11,16,22-23H,12-15,17H2,1-3H3,(H,27,30);4-11,21H,12-17H2,1-3H3,(H,26,28).
What are the key properties of 2-(4-chlorophenoxy)-N-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]acetamide;[2-[[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-2-oxo-1-phenylethyl] acetate?
2-(4-chlorophenoxy)-N-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]acetamide;[2-[[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-2-oxo-1-phenylethyl] acetate has a molecular weight of 857.96 g/mol, XLogP of 9.18, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]acetamide;[2-[[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-2-oxo-1-phenylethyl] acetate is sourced from PubChem (CID 159039456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).