N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N-[(4-methoxyphenyl)methyl]butanediamide

C28H39N3O3 — CID 11634099

IUPACN'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N-[(4-methoxyphenyl)methyl]butanediamide
SMILESCOc1ccc(CNC(=O)CCC(=O)NC2CCC(Cc3cccc(C)c3)(N(C)C)CC2)cc1
InChIInChI=1S/C28H39N3O3/c1-21-6-5-7-23(18-21)19-28(31(2)3)16-14-24(15-17-28)30-27(33)13-12-26(32)29-20-22-8-10-25(34-4)11-9-22/h5-11,18,24H,12-17,19-20H2,1-4H3,(H,29,32)(H,30,33)
InChIKeyLZKDXEBEDUQYRO-UHFFFAOYSA-N
MW465.64 g/mol
LogP4.00
Rot. Bonds10

About N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N-[(4-methoxyphenyl)methyl]butanediamide

N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N-[(4-methoxyphenyl)methyl]butanediamide (PubChem CID 11634099) has the molecular formula C28H39N3O3 and a molecular weight of 465.64 g/mol. Its IUPAC name is N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N-[(4-methoxyphenyl)methyl]butanediamide.

Molecular Properties

Compound NameN'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N-[(4-methoxyphenyl)methyl]butanediamide
PubChem CID11634099
Molecular FormulaC28H39N3O3
Molecular Weight465.64 g/mol
Exact Mass465.30
IUPAC NameN'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N-[(4-methoxyphenyl)methyl]butanediamide
SMILESCOc1ccc(CNC(=O)CCC(=O)NC2CCC(Cc3cccc(C)c3)(N(C)C)CC2)cc1
InChIInChI=1S/C28H39N3O3/c1-21-6-5-7-23(18-21)19-28(31(2)3)16-14-24(15-17-28)30-27(33)13-12-26(32)29-20-22-8-10-25(34-4)11-9-22/h5-11,18,24H,12-17,19-20H2,1-4H3,(H,29,32)(H,30,33)
InChIKeyLZKDXEBEDUQYRO-UHFFFAOYSA-N
XLogP4.00
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]propanamide
CID 91455018
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
2-(3-chlorophenoxy)-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]acetamide
CID 11676011
4-(4-benzylpiperidin-1-yl)-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-4-oxobutanamide
CID 11555185
2-benzylsulfanyl-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]acetamide
CID 11704258
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'-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-N-[2-(4-fluorophenyl)ethyl]butanediamide
CID 11503701
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
N'-(4-benzyl-4-morpholin-4-ylcyclohexyl)-N-[(3-methylphenyl)methyl]butanediamide
CID 66621495
N'-(2-chlorophenyl)-N-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]butanediamide
CID 68902207
(5-methyl-2-phenyltriazol-4-yl) N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]carbamate
CID 91304802

Frequently Asked Questions

What is the IUPAC name of N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N-[(4-methoxyphenyl)methyl]butanediamide?
The IUPAC name of N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N-[(4-methoxyphenyl)methyl]butanediamide (CID 11634099) is N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N-[(4-methoxyphenyl)methyl]butanediamide.
What is the SMILES notation for N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N-[(4-methoxyphenyl)methyl]butanediamide?
The canonical SMILES for N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N-[(4-methoxyphenyl)methyl]butanediamide is COc1ccc(CNC(=O)CCC(=O)NC2CCC(Cc3cccc(C)c3)(N(C)C)CC2)cc1.
What is the InChIKey of N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N-[(4-methoxyphenyl)methyl]butanediamide?
The InChIKey is LZKDXEBEDUQYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O3/c1-21-6-5-7-23(18-21)19-28(31(2)3)16-14-24(15-17-28)30-27(33)13-12-26(32)29-20-22-8-10-25(34-4)11-9-22/h5-11,18,24H,12-17,19-20H2,1-4H3,(H,29,32)(H,30,33).
What are the key properties of N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N-[(4-methoxyphenyl)methyl]butanediamide?
N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N-[(4-methoxyphenyl)methyl]butanediamide has a molecular weight of 465.64 g/mol, XLogP of 4.00, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N-[(4-methoxyphenyl)methyl]butanediamide is sourced from PubChem (CID 11634099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).