N-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide

C25H31ClN2O4 — CID 54379502

IUPACN-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide
SMILESCCC(Oc1ccc(C)cc1C)C(=O)Nc1ccc(Cl)c(NC(=O)CC(=O)C(C)(C)C)c1
InChIInChI=1S/C25H31ClN2O4/c1-7-20(32-21-11-8-15(2)12-16(21)3)24(31)27-17-9-10-18(26)19(13-17)28-23(30)14-22(29)25(4,5)6/h8-13,20H,7,14H2,1-6H3,(H,27,31)(H,28,30)
InChIKeyXYTAFYIREPUZJG-UHFFFAOYSA-N
MW458.99 g/mol
LogP5.70
Rot. Bonds8

About N-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide

N-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide (PubChem CID 54379502) has the molecular formula C25H31ClN2O4 and a molecular weight of 458.99 g/mol. Its IUPAC name is N-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide.

Molecular Properties

Compound NameN-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide
PubChem CID54379502
Molecular FormulaC25H31ClN2O4
Molecular Weight458.99 g/mol
Exact Mass458.20
IUPAC NameN-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide
SMILESCCC(Oc1ccc(C)cc1C)C(=O)Nc1ccc(Cl)c(NC(=O)CC(=O)C(C)(C)C)c1
InChIInChI=1S/C25H31ClN2O4/c1-7-20(32-21-11-8-15(2)12-16(21)3)24(31)27-17-9-10-18(26)19(13-17)28-23(30)14-22(29)25(4,5)6/h8-13,20H,7,14H2,1-6H3,(H,27,31)(H,28,30)
InChIKeyXYTAFYIREPUZJG-UHFFFAOYSA-N
XLogP5.70
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.99
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[1-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] acetate
CID 54333146
2-(2,4-dimethylphenoxy)-N-(4-methylphenyl)butanamide
CID 53288910
(2R)-2-(2,4-dimethylphenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 99133094
(2R)-2-(2,4-dimethylphenoxy)-N-(2,4-dimethylphenyl)butanamide
CID 99133066
(2S)-2-(2,4-dimethylphenoxy)-N-(4-ethoxyphenyl)butanamide
CID 99133137
N-tert-butyl-2-(2,4-dimethylphenoxy)butanamide
CID 53289145
N-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-[4-(1-hydroxypentan-3-yl)-2-methylphenyl]imino-3-oxobutanamide
CID 21015263
2-(2,4-dimethylphenoxy)-N-(2-methoxy-5-methylphenyl)butanamide
CID 132651179
2-(2,4-dimethylphenoxy)-N-propan-2-ylbutanamide
CID 53289143
2-(2,4-dimethylphenoxy)-N-(3-methylsulfanylphenyl)butanamide
CID 132651398
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2,5-dimethylphenoxy)butanamide
CID 94020173
N-(3H-benzimidazol-5-yl)-2-(2,4-dimethylphenoxy)butanamide
CID 23383026

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide?
The IUPAC name of N-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide (CID 54379502) is N-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide.
What is the SMILES notation for N-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide?
The canonical SMILES for N-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide is CCC(Oc1ccc(C)cc1C)C(=O)Nc1ccc(Cl)c(NC(=O)CC(=O)C(C)(C)C)c1.
What is the InChIKey of N-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide?
The InChIKey is XYTAFYIREPUZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O4/c1-7-20(32-21-11-8-15(2)12-16(21)3)24(31)27-17-9-10-18(26)19(13-17)28-23(30)14-22(29)25(4,5)6/h8-13,20H,7,14H2,1-6H3,(H,27,31)(H,28,30).
What are the key properties of N-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide?
N-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide has a molecular weight of 458.99 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide is sourced from PubChem (CID 54379502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).