N'-benzyl-N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N'-methylbutanediamide

C27H36ClN3O2 — CID 66621119

IUPACN'-benzyl-N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N'-methylbutanediamide
SMILESCN(Cc1ccccc1)C(=O)CCC(=O)NC1CCC(Cc2cccc(Cl)c2)(N(C)C)CC1
InChIInChI=1S/C27H36ClN3O2/c1-30(2)27(19-22-10-7-11-23(28)18-22)16-14-24(15-17-27)29-25(32)12-13-26(33)31(3)20-21-8-5-4-6-9-21/h4-11,18,24H,12-17,19-20H2,1-3H3,(H,29,32)
InChIKeyYIPDIPJBAYLZMD-UHFFFAOYSA-N
MW470.06 g/mol
LogP4.68
Rot. Bonds9

About N'-benzyl-N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N'-methylbutanediamide

N'-benzyl-N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N'-methylbutanediamide (PubChem CID 66621119) has the molecular formula C27H36ClN3O2 and a molecular weight of 470.06 g/mol. Its IUPAC name is N'-benzyl-N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N'-methylbutanediamide.

Molecular Properties

Compound NameN'-benzyl-N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N'-methylbutanediamide
PubChem CID66621119
Molecular FormulaC27H36ClN3O2
Molecular Weight470.06 g/mol
Exact Mass469.25
IUPAC NameN'-benzyl-N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N'-methylbutanediamide
SMILESCN(Cc1ccccc1)C(=O)CCC(=O)NC1CCC(Cc2cccc(Cl)c2)(N(C)C)CC1
InChIInChI=1S/C27H36ClN3O2/c1-30(2)27(19-22-10-7-11-23(28)18-22)16-14-24(15-17-27)29-25(32)12-13-26(33)31(3)20-21-8-5-4-6-9-21/h4-11,18,24H,12-17,19-20H2,1-3H3,(H,29,32)
InChIKeyYIPDIPJBAYLZMD-UHFFFAOYSA-N
XLogP4.68
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.06
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-(3-phenylbutyl)butanediamide
CID 69453938
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-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N'-[(2-fluorophenyl)methyl]-N'-(furan-2-ylmethyl)butanediamide
CID 66620858
2-[[4-[[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-4-oxobutanoyl]amino]propanoic acid
CID 68903855
2-(3-chlorophenoxy)-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]acetamide
CID 11676011
N'-benzyl-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N'-methylbutanediamide;N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[(3,5-difluorophenyl)methyl]butanediamide;N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-4-oxo-4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)butanamide;N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N-[2-(4-fluorophenyl)ethyl]butanediamide
CID 173160930
N'-(2-chlorophenyl)-N-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]butanediamide
CID 68902207
N'-benzyl-N-cyclopentyl-N'-methylpropanediamide
CID 108942140
N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]propanamide
CID 91455018
2-(3-chlorophenoxy)-N-[4-(dimethylamino)-4-(2-phenylethyl)cyclohexyl]acetamide
CID 11546132
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

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N'-methylbutanediamide?
The IUPAC name of N'-benzyl-N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N'-methylbutanediamide (CID 66621119) is N'-benzyl-N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N'-methylbutanediamide.
What is the SMILES notation for N'-benzyl-N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N'-methylbutanediamide?
The canonical SMILES for N'-benzyl-N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N'-methylbutanediamide is CN(Cc1ccccc1)C(=O)CCC(=O)NC1CCC(Cc2cccc(Cl)c2)(N(C)C)CC1.
What is the InChIKey of N'-benzyl-N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N'-methylbutanediamide?
The InChIKey is YIPDIPJBAYLZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O2/c1-30(2)27(19-22-10-7-11-23(28)18-22)16-14-24(15-17-27)29-25(32)12-13-26(33)31(3)20-21-8-5-4-6-9-21/h4-11,18,24H,12-17,19-20H2,1-3H3,(H,29,32).
What are the key properties of N'-benzyl-N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N'-methylbutanediamide?
N'-benzyl-N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N'-methylbutanediamide has a molecular weight of 470.06 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N'-methylbutanediamide is sourced from PubChem (CID 66621119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).