N-[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-2-phenoxyacetamide;N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-2-(4-methoxyphenoxy)-5-nitrobenzamide

C53H64ClN5O7 — CID 160652110

IUPACN-[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-2-phenoxyacetamide;N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-2-(4-methoxyphenoxy)-5-nitrobenzamide
SMILESCN(C)C1(Cc2ccccc2Cl)CCC(NC(=O)COc2ccccc2)CC1.COc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)NC2CCC(Cc3cccc(C)c3)(N(C)C)CC2)cc1
InChIInChI=1S/C30H35N3O5.C23H29ClN2O2/c1-21-6-5-7-22(18-21)20-30(32(2)3)16-14-23(15-17-30)31-29(34)27-19-24(33(35)36)8-13-28(27)38-26-11-9-25(37-4)10-12-26;1-26(2)23(16-18-8-6-7-11-21(18)24)14-12-19(13-15-23)25-22(27)17-28-20-9-4-3-5-10-20/h5-13,18-19,23H,14-17,20H2,1-4H3,(H,31,34);3-11,19H,12-17H2,1-2H3,(H,25,27)
InChIKeyRKOFLKSZNWLLNP-UHFFFAOYSA-N
MW918.58 g/mol
LogP10.24
Rot. Bonds16

About N-[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-2-phenoxyacetamide;N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-2-(4-methoxyphenoxy)-5-nitrobenzamide

N-[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-2-phenoxyacetamide;N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-2-(4-methoxyphenoxy)-5-nitrobenzamide (PubChem CID 160652110) has the molecular formula C53H64ClN5O7 and a molecular weight of 918.58 g/mol. Its IUPAC name is N-[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-2-phenoxyacetamide;N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-2-(4-methoxyphenoxy)-5-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-2-phenoxyacetamide;N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-2-(4-methoxyphenoxy)-5-nitrobenzamide
PubChem CID160652110
Molecular FormulaC53H64ClN5O7
Molecular Weight918.58 g/mol
Exact Mass917.45
IUPAC NameN-[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-2-phenoxyacetamide;N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-2-(4-methoxyphenoxy)-5-nitrobenzamide
SMILESCN(C)C1(Cc2ccccc2Cl)CCC(NC(=O)COc2ccccc2)CC1.COc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)NC2CCC(Cc3cccc(C)c3)(N(C)C)CC2)cc1
InChIInChI=1S/C30H35N3O5.C23H29ClN2O2/c1-21-6-5-7-22(18-21)20-30(32(2)3)16-14-23(15-17-30)31-29(34)27-19-24(33(35)36)8-13-28(27)38-26-11-9-25(37-4)10-12-26;1-26(2)23(16-18-8-6-7-11-21(18)24)14-12-19(13-15-23)25-22(27)17-28-20-9-4-3-5-10-20/h5-13,18-19,23H,14-17,20H2,1-4H3,(H,31,34);3-11,19H,12-17H2,1-2H3,(H,25,27)
InChIKeyRKOFLKSZNWLLNP-UHFFFAOYSA-N
XLogP10.24
TPSA135.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.58
LogP ≤ 510.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-2-phenoxyacetamide;N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-2-(4-methoxyphenoxy)-5-nitrobenzamide?
The IUPAC name of N-[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-2-phenoxyacetamide;N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-2-(4-methoxyphenoxy)-5-nitrobenzamide (CID 160652110) is N-[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-2-phenoxyacetamide;N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-2-(4-methoxyphenoxy)-5-nitrobenzamide.
What is the SMILES notation for N-[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-2-phenoxyacetamide;N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-2-(4-methoxyphenoxy)-5-nitrobenzamide?
The canonical SMILES for N-[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-2-phenoxyacetamide;N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-2-(4-methoxyphenoxy)-5-nitrobenzamide is CN(C)C1(Cc2ccccc2Cl)CCC(NC(=O)COc2ccccc2)CC1.COc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)NC2CCC(Cc3cccc(C)c3)(N(C)C)CC2)cc1.
What is the InChIKey of N-[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-2-phenoxyacetamide;N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-2-(4-methoxyphenoxy)-5-nitrobenzamide?
The InChIKey is RKOFLKSZNWLLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O5.C23H29ClN2O2/c1-21-6-5-7-22(18-21)20-30(32(2)3)16-14-23(15-17-30)31-29(34)27-19-24(33(35)36)8-13-28(27)38-26-11-9-25(37-4)10-12-26;1-26(2)23(16-18-8-6-7-11-21(18)24)14-12-19(13-15-23)25-22(27)17-28-20-9-4-3-5-10-20/h5-13,18-19,23H,14-17,20H2,1-4H3,(H,31,34);3-11,19H,12-17H2,1-2H3,(H,25,27).
What are the key properties of N-[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-2-phenoxyacetamide;N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-2-(4-methoxyphenoxy)-5-nitrobenzamide?
N-[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-2-phenoxyacetamide;N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-2-(4-methoxyphenoxy)-5-nitrobenzamide has a molecular weight of 918.58 g/mol, XLogP of 10.24, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-2-phenoxyacetamide;N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-2-(4-methoxyphenoxy)-5-nitrobenzamide is sourced from PubChem (CID 160652110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).