N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-(3-phenylbutyl)butanediamide

C29H40ClN3O2 — CID 69453938

IUPACN'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-(3-phenylbutyl)butanediamide
SMILESCC(CCNC(=O)CCC(=O)NC1CCC(Cc2cccc(Cl)c2)(N(C)C)CC1)c1ccccc1
InChIInChI=1S/C29H40ClN3O2/c1-22(24-9-5-4-6-10-24)16-19-31-27(34)12-13-28(35)32-26-14-17-29(18-15-26,33(2)3)21-23-8-7-11-25(30)20-23/h4-11,20,22,26H,12-19,21H2,1-3H3,(H,31,34)(H,32,35)
InChIKeyNBDBSPUGPJKFHA-UHFFFAOYSA-N
MW498.11 g/mol
LogP5.33
Rot. Bonds11

About N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-(3-phenylbutyl)butanediamide

N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-(3-phenylbutyl)butanediamide (PubChem CID 69453938) has the molecular formula C29H40ClN3O2 and a molecular weight of 498.11 g/mol. Its IUPAC name is N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-(3-phenylbutyl)butanediamide.

Molecular Properties

Compound NameN'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-(3-phenylbutyl)butanediamide
PubChem CID69453938
Molecular FormulaC29H40ClN3O2
Molecular Weight498.11 g/mol
Exact Mass497.28
IUPAC NameN'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-(3-phenylbutyl)butanediamide
SMILESCC(CCNC(=O)CCC(=O)NC1CCC(Cc2cccc(Cl)c2)(N(C)C)CC1)c1ccccc1
InChIInChI=1S/C29H40ClN3O2/c1-22(24-9-5-4-6-10-24)16-19-31-27(34)12-13-28(35)32-26-14-17-29(18-15-26,33(2)3)21-23-8-7-11-25(30)20-23/h4-11,20,22,26H,12-19,21H2,1-3H3,(H,31,34)(H,32,35)
InChIKeyNBDBSPUGPJKFHA-UHFFFAOYSA-N
XLogP5.33
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.11
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]butanediamide
CID 66621254
N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[2-(3-fluorophenyl)ethyl]butanediamide
CID 66621288
N'-benzyl-N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N'-methylbutanediamide
CID 66621119
2-[[4-[[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-4-oxobutanoyl]amino]propanoic acid
CID 68903855
N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[2-(4-phenoxyphenyl)ethyl]butanediamide;N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N-[(2,3-dimethylphenyl)methyl]butanediamide
CID 87788185
N-(2-benzylsulfanylethyl)-N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]butanediamide;N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[(2,4-difluorophenyl)methyl]butanediamide
CID 159097138
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
N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N'-[(2-fluorophenyl)methyl]-N'-(furan-2-ylmethyl)butanediamide
CID 66620858
2-(3-chlorophenoxy)-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]acetamide
CID 11676011
4-[4-(4-chlorophenyl)piperazin-1-yl]-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-4-oxobutanamide
CID 66621500
N'-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]butanediamide
CID 87617114
N'-(2-chlorophenyl)-N-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]butanediamide
CID 68902207

Frequently Asked Questions

What is the IUPAC name of N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-(3-phenylbutyl)butanediamide?
The IUPAC name of N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-(3-phenylbutyl)butanediamide (CID 69453938) is N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-(3-phenylbutyl)butanediamide.
What is the SMILES notation for N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-(3-phenylbutyl)butanediamide?
The canonical SMILES for N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-(3-phenylbutyl)butanediamide is CC(CCNC(=O)CCC(=O)NC1CCC(Cc2cccc(Cl)c2)(N(C)C)CC1)c1ccccc1.
What is the InChIKey of N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-(3-phenylbutyl)butanediamide?
The InChIKey is NBDBSPUGPJKFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClN3O2/c1-22(24-9-5-4-6-10-24)16-19-31-27(34)12-13-28(35)32-26-14-17-29(18-15-26,33(2)3)21-23-8-7-11-25(30)20-23/h4-11,20,22,26H,12-19,21H2,1-3H3,(H,31,34)(H,32,35).
What are the key properties of N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-(3-phenylbutyl)butanediamide?
N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-(3-phenylbutyl)butanediamide has a molecular weight of 498.11 g/mol, XLogP of 5.33, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-(3-phenylbutyl)butanediamide is sourced from PubChem (CID 69453938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).