4-[4-(4-chlorophenyl)piperazin-1-yl]-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-4-oxobutanamide

C30H41ClN4O2 — CID 66621500

IUPAC4-[4-(4-chlorophenyl)piperazin-1-yl]-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-4-oxobutanamide
SMILESCc1cccc(CC2(N(C)C)CCC(NC(=O)CCC(=O)N3CCN(c4ccc(Cl)cc4)CC3)CC2)c1
InChIInChI=1S/C30H41ClN4O2/c1-23-5-4-6-24(21-23)22-30(33(2)3)15-13-26(14-16-30)32-28(36)11-12-29(37)35-19-17-34(18-20-35)27-9-7-25(31)8-10-27/h4-10,21,26H,11-20,22H2,1-3H3,(H,32,36)
InChIKeyKYAHSKKDTMFBQK-UHFFFAOYSA-N
MW525.14 g/mol
LogP4.68
Rot. Bonds8

About 4-[4-(4-chlorophenyl)piperazin-1-yl]-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-4-oxobutanamide

4-[4-(4-chlorophenyl)piperazin-1-yl]-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-4-oxobutanamide (PubChem CID 66621500) has the molecular formula C30H41ClN4O2 and a molecular weight of 525.14 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)piperazin-1-yl]-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)piperazin-1-yl]-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-4-oxobutanamide
PubChem CID66621500
Molecular FormulaC30H41ClN4O2
Molecular Weight525.14 g/mol
Exact Mass524.29
IUPAC Name4-[4-(4-chlorophenyl)piperazin-1-yl]-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-4-oxobutanamide
SMILESCc1cccc(CC2(N(C)C)CCC(NC(=O)CCC(=O)N3CCN(c4ccc(Cl)cc4)CC3)CC2)c1
InChIInChI=1S/C30H41ClN4O2/c1-23-5-4-6-24(21-23)22-30(33(2)3)15-13-26(14-16-30)32-28(36)11-12-29(37)35-19-17-34(18-20-35)27-9-7-25(31)8-10-27/h4-10,21,26H,11-20,22H2,1-3H3,(H,32,36)
InChIKeyKYAHSKKDTMFBQK-UHFFFAOYSA-N
XLogP4.68
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.14
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(4-chlorophenyl)piperazin-1-yl]-N-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-4-oxobutanamide;N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N-[2-(3-fluorophenyl)ethyl]butanediamide;N-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobutanamide
CID 87787813
4-(4-benzylpiperidin-1-yl)-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-4-oxobutanamide
CID 11555185
N-[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-4-[4-(5-methylpyrazine-2-carbonyl)piperazin-1-yl]-4-oxobutanamide
CID 11584854
N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]propanamide
CID 91455018
N-[2-(4-chlorophenyl)ethyl]-N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]butanediamide
CID 66621254
N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N-[(4-methoxyphenyl)methyl]butanediamide
CID 11634099
2-(3-chlorophenoxy)-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]acetamide
CID 11676011
2-benzylsulfanyl-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]acetamide
CID 11704258
N'-benzyl-N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N'-methylbutanediamide
CID 66621119
N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[2-(3-fluorophenyl)ethyl]butanediamide
CID 66621288
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-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 4-[4-(4-chlorophenyl)piperazin-1-yl]-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-4-oxobutanamide?
The IUPAC name of 4-[4-(4-chlorophenyl)piperazin-1-yl]-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-4-oxobutanamide (CID 66621500) is 4-[4-(4-chlorophenyl)piperazin-1-yl]-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-4-oxobutanamide.
What is the SMILES notation for 4-[4-(4-chlorophenyl)piperazin-1-yl]-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-4-oxobutanamide?
The canonical SMILES for 4-[4-(4-chlorophenyl)piperazin-1-yl]-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-4-oxobutanamide is Cc1cccc(CC2(N(C)C)CCC(NC(=O)CCC(=O)N3CCN(c4ccc(Cl)cc4)CC3)CC2)c1.
What is the InChIKey of 4-[4-(4-chlorophenyl)piperazin-1-yl]-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-4-oxobutanamide?
The InChIKey is KYAHSKKDTMFBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClN4O2/c1-23-5-4-6-24(21-23)22-30(33(2)3)15-13-26(14-16-30)32-28(36)11-12-29(37)35-19-17-34(18-20-35)27-9-7-25(31)8-10-27/h4-10,21,26H,11-20,22H2,1-3H3,(H,32,36).
What are the key properties of 4-[4-(4-chlorophenyl)piperazin-1-yl]-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-4-oxobutanamide?
4-[4-(4-chlorophenyl)piperazin-1-yl]-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-4-oxobutanamide has a molecular weight of 525.14 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)piperazin-1-yl]-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-4-oxobutanamide is sourced from PubChem (CID 66621500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).