4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylbutanamide

C29H38Cl3N3O4 — CID 66646116

IUPAC4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylbutanamide
SMILESCOCCN(C(C)=O)C1CCN(CCC(C)(C(=O)NC(CO)c2ccc(Cl)cc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C29H38Cl3N3O4/c1-20(37)35(16-17-39-3)24-10-13-34(14-11-24)15-12-29(2,22-6-9-25(31)26(32)18-22)28(38)33-27(19-36)21-4-7-23(30)8-5-21/h4-9,18,24,27,36H,10-17,19H2,1-3H3,(H,33,38)
InChIKeyJGEXRWGAOWHQPA-UHFFFAOYSA-N
MW599.00 g/mol
LogP5.10
Rot. Bonds12

About 4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylbutanamide

4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylbutanamide (PubChem CID 66646116) has the molecular formula C29H38Cl3N3O4 and a molecular weight of 599.00 g/mol. Its IUPAC name is 4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylbutanamide.

Molecular Properties

Compound Name4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylbutanamide
PubChem CID66646116
Molecular FormulaC29H38Cl3N3O4
Molecular Weight599.00 g/mol
Exact Mass597.19
IUPAC Name4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylbutanamide
SMILESCOCCN(C(C)=O)C1CCN(CCC(C)(C(=O)NC(CO)c2ccc(Cl)cc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C29H38Cl3N3O4/c1-20(37)35(16-17-39-3)24-10-13-34(14-11-24)15-12-29(2,22-6-9-25(31)26(32)18-22)28(38)33-27(19-36)21-4-7-23(30)8-5-21/h4-9,18,24,27,36H,10-17,19H2,1-3H3,(H,33,38)
InChIKeyJGEXRWGAOWHQPA-UHFFFAOYSA-N
XLogP5.10
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.00
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)-2-methyl-N-(1-phenylpropyl)butanamide
CID 74433427
4-(4-acetamidopiperidin-1-yl)-2-(3,4-dichlorophenyl)-N-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-methylbutanamide
CID 58119960
2-(3,4-dichlorophenyl)-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide
CID 76580957
N-[(1R)-1-(4-chloro-3-hydroxyphenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide;N-heptan-4-yl-N-(2-methoxyethyl)acetamide
CID 143775969
N-[(1R)-1-(4-chloro-3-hydroxyphenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide
CID 143775970
(2R)-2-(3,4-dichlorophenyl)-N-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-methyl-5-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]pentanamide
CID 143775943
2-(3,4-dichlorophenyl)-2-methyl-4-[4-(methylsulfonylmethylamino)piperidin-1-yl]butanoic acid
CID 66646719
(2R)-2-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)-2-methylpentyl]amino]ethanol;methylcyclopropane;4-methylheptane;propan-2-one
CID 143776054
N'-[(2-chlorophenyl)methyl]-2,6-bis(3,4-dichlorophenyl)-N,N',2,6-tetramethyl-N-[(4-methylphenyl)methyl]-4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-3-[[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl]heptanediamide;2-(3,4-dichlorophenyl)-N-[1-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-methyl-4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]butanamide
CID 87518334
2-(2,5-dichlorophenyl)sulfanyl-N-methyl-N-(1-propylpiperidin-4-yl)acetamide
CID 60558573
2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[4-(methylsulfonylmethylamino)piperidin-1-yl]butanamide
CID 87088792
2-(3,4-dichlorophenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;ethane;4-methylheptane;propan-2-one
CID 143775959

Frequently Asked Questions

What is the IUPAC name of 4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylbutanamide?
The IUPAC name of 4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylbutanamide (CID 66646116) is 4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylbutanamide.
What is the SMILES notation for 4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylbutanamide?
The canonical SMILES for 4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylbutanamide is COCCN(C(C)=O)C1CCN(CCC(C)(C(=O)NC(CO)c2ccc(Cl)cc2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylbutanamide?
The InChIKey is JGEXRWGAOWHQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38Cl3N3O4/c1-20(37)35(16-17-39-3)24-10-13-34(14-11-24)15-12-29(2,22-6-9-25(31)26(32)18-22)28(38)33-27(19-36)21-4-7-23(30)8-5-21/h4-9,18,24,27,36H,10-17,19H2,1-3H3,(H,33,38).
What are the key properties of 4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylbutanamide?
4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylbutanamide has a molecular weight of 599.00 g/mol, XLogP of 5.10, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylbutanamide is sourced from PubChem (CID 66646116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).