N-[2-(3-chlorophenyl)ethyl]-2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide

C22H26ClNO4 — CID 42600625

IUPACN-[2-(3-chlorophenyl)ethyl]-2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
SMILESCC1=C(C)C(=O)C(CCC(C)(O)C(=O)NCCc2cccc(Cl)c2)=C(C)C1=O
InChIInChI=1S/C22H26ClNO4/c1-13-14(2)20(26)18(15(3)19(13)25)8-10-22(4,28)21(27)24-11-9-16-6-5-7-17(23)12-16/h5-7,12,28H,8-11H2,1-4H3,(H,24,27)
InChIKeyAZKGSVCBLZKMIB-UHFFFAOYSA-N
MW403.91 g/mol
LogP3.33
Rot. Bonds7

About N-[2-(3-chlorophenyl)ethyl]-2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide

N-[2-(3-chlorophenyl)ethyl]-2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide (PubChem CID 42600625) has the molecular formula C22H26ClNO4 and a molecular weight of 403.91 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)ethyl]-2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
PubChem CID42600625
Molecular FormulaC22H26ClNO4
Molecular Weight403.91 g/mol
Exact Mass403.16
IUPAC NameN-[2-(3-chlorophenyl)ethyl]-2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
SMILESCC1=C(C)C(=O)C(CCC(C)(O)C(=O)NCCc2cccc(Cl)c2)=C(C)C1=O
InChIInChI=1S/C22H26ClNO4/c1-13-14(2)20(26)18(15(3)19(13)25)8-10-22(4,28)21(27)24-11-9-16-6-5-7-17(23)12-16/h5-7,12,28H,8-11H2,1-4H3,(H,24,27)
InChIKeyAZKGSVCBLZKMIB-UHFFFAOYSA-N
XLogP3.33
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze N-[2-(3-chlorophenyl)ethyl]-2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide 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

3-amino-N-[2-(3-chlorophenyl)ethyl]-2,2-dimethylpropanamide;hydrochloride
CID 119688226
N-(3-chlorophenyl)-N'-[2-(3-chlorophenyl)ethyl]-2,2-dimethylpropanediamide
CID 108966965
3-(4-acetylpiperazin-1-yl)-N-[2-(3-chlorophenyl)ethyl]-2,2-dimethyl-3-oxopropanamide
CID 108961228
N-(5-chloro-2-methylphenyl)-N'-[2-(3-chlorophenyl)ethyl]-2,2-dimethylpropanediamide
CID 108966968
N-[2-(3-chlorophenyl)ethyl]-2-methylpropanamide
CID 4249207
N-[2-(3-chlorophenyl)ethyl]-N'-[(4-methylphenyl)methyl]propanediamide
CID 108945758
N-[2-(3-chlorophenyl)ethyl]-N'-(3-methoxypropyl)-2,2-dimethylpropanediamide
CID 108959695
N-[2-(4-aminophenyl)ethyl]-3-(3-chlorophenyl)-2,2-dimethylpropanamide;hydrochloride
CID 119547992
N-[2-(3-chlorophenyl)ethyl]-2,2,3,3-tetrafluoropropanamide
CID 103732092
methyl N-[2-(3-chlorophenyl)ethyl]carbamate
CID 897069
N-[2-(3-chlorophenyl)ethyl]-N',2,2-trimethyl-N'-phenylpropanediamide
CID 108966948
2-(3-chlorophenyl)ethylurea
CID 127513466

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)ethyl]-2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The IUPAC name of N-[2-(3-chlorophenyl)ethyl]-2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide (CID 42600625) is N-[2-(3-chlorophenyl)ethyl]-2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)ethyl]-2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The canonical SMILES for N-[2-(3-chlorophenyl)ethyl]-2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide is CC1=C(C)C(=O)C(CCC(C)(O)C(=O)NCCc2cccc(Cl)c2)=C(C)C1=O.
What is the InChIKey of N-[2-(3-chlorophenyl)ethyl]-2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The InChIKey is AZKGSVCBLZKMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO4/c1-13-14(2)20(26)18(15(3)19(13)25)8-10-22(4,28)21(27)24-11-9-16-6-5-7-17(23)12-16/h5-7,12,28H,8-11H2,1-4H3,(H,24,27).
What are the key properties of N-[2-(3-chlorophenyl)ethyl]-2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
N-[2-(3-chlorophenyl)ethyl]-2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide has a molecular weight of 403.91 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)ethyl]-2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide is sourced from PubChem (CID 42600625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).