N-[3-[3-(3-methoxyanilino)-3-oxopropanoyl]phenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]butanamide

C31H36N2O5 — CID 3397445

IUPACN-[3-[3-(3-methoxyanilino)-3-oxopropanoyl]phenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]butanamide
SMILESCCC(Oc1ccc(C(C)(C)CC)cc1)C(=O)Nc1cccc(C(=O)CC(=O)Nc2cccc(OC)c2)c1
InChIInChI=1S/C31H36N2O5/c1-6-28(38-25-16-14-22(15-17-25)31(3,4)7-2)30(36)33-23-11-8-10-21(18-23)27(34)20-29(35)32-24-12-9-13-26(19-24)37-5/h8-19,28H,6-7,20H2,1-5H3,(H,32,35)(H,33,36)
InChIKeyNZAUZGPUQXAEAB-UHFFFAOYSA-N
MW516.64 g/mol
LogP6.39
Rot. Bonds12

About N-[3-[3-(3-methoxyanilino)-3-oxopropanoyl]phenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]butanamide

N-[3-[3-(3-methoxyanilino)-3-oxopropanoyl]phenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]butanamide (PubChem CID 3397445) has the molecular formula C31H36N2O5 and a molecular weight of 516.64 g/mol. Its IUPAC name is N-[3-[3-(3-methoxyanilino)-3-oxopropanoyl]phenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]butanamide.

Molecular Properties

Compound NameN-[3-[3-(3-methoxyanilino)-3-oxopropanoyl]phenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]butanamide
PubChem CID3397445
Molecular FormulaC31H36N2O5
Molecular Weight516.64 g/mol
Exact Mass516.26
IUPAC NameN-[3-[3-(3-methoxyanilino)-3-oxopropanoyl]phenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]butanamide
SMILESCCC(Oc1ccc(C(C)(C)CC)cc1)C(=O)Nc1cccc(C(=O)CC(=O)Nc2cccc(OC)c2)c1
InChIInChI=1S/C31H36N2O5/c1-6-28(38-25-16-14-22(15-17-25)31(3,4)7-2)30(36)33-23-11-8-10-21(18-23)27(34)20-29(35)32-24-12-9-13-26(19-24)37-5/h8-19,28H,6-7,20H2,1-5H3,(H,32,35)(H,33,36)
InChIKeyNZAUZGPUQXAEAB-UHFFFAOYSA-N
XLogP6.39
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[3-[3-(2-chloroanilino)-3-oxopropanoyl]phenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]butanamide
CID 7154616
(2R)-N-[3-[3-(2-chloroanilino)-3-oxopropanoyl]phenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]butanamide
CID 7154617
N-(3-methoxyphenyl)-2-phenoxybutanamide
CID 3831473
(2R)-2-(4-ethylphenoxy)-N-(3-methoxyphenyl)butanamide
CID 99132919
(2R)-N-(3-methoxyphenyl)-2-naphthalen-2-yloxybutanamide
CID 38010628
(2S)-N-(3-methoxyphenyl)-2-naphthalen-2-yloxybutanamide
CID 38010633
(2S)-N-(3-ethoxyphenyl)-2-(3-methoxyphenoxy)butanamide
CID 94027504
N-tert-butyl-3-(2-phenoxybutanoylamino)benzamide
CID 43887296
(2R)-2-(3-methoxyphenoxy)-N-[4-(trifluoromethyl)phenyl]butanamide
CID 92681503
N-(3-acetylphenyl)-2-(4-methylphenoxy)butanamide
CID 4949978
4-tert-butyl-N-[3-[2-(3-methylphenoxy)butanoylamino]phenyl]benzamide
CID 17232344
2-phenoxy-N-(3-propan-2-yloxyphenyl)butanamide
CID 17154738

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(3-methoxyanilino)-3-oxopropanoyl]phenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]butanamide?
The IUPAC name of N-[3-[3-(3-methoxyanilino)-3-oxopropanoyl]phenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]butanamide (CID 3397445) is N-[3-[3-(3-methoxyanilino)-3-oxopropanoyl]phenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]butanamide.
What is the SMILES notation for N-[3-[3-(3-methoxyanilino)-3-oxopropanoyl]phenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]butanamide?
The canonical SMILES for N-[3-[3-(3-methoxyanilino)-3-oxopropanoyl]phenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]butanamide is CCC(Oc1ccc(C(C)(C)CC)cc1)C(=O)Nc1cccc(C(=O)CC(=O)Nc2cccc(OC)c2)c1.
What is the InChIKey of N-[3-[3-(3-methoxyanilino)-3-oxopropanoyl]phenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]butanamide?
The InChIKey is NZAUZGPUQXAEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O5/c1-6-28(38-25-16-14-22(15-17-25)31(3,4)7-2)30(36)33-23-11-8-10-21(18-23)27(34)20-29(35)32-24-12-9-13-26(19-24)37-5/h8-19,28H,6-7,20H2,1-5H3,(H,32,35)(H,33,36).
What are the key properties of N-[3-[3-(3-methoxyanilino)-3-oxopropanoyl]phenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]butanamide?
N-[3-[3-(3-methoxyanilino)-3-oxopropanoyl]phenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]butanamide has a molecular weight of 516.64 g/mol, XLogP of 6.39, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(3-methoxyanilino)-3-oxopropanoyl]phenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]butanamide is sourced from PubChem (CID 3397445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).