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

C30H33ClN2O4 — CID 7154616

IUPAC(2S)-N-[3-[3-(2-chloroanilino)-3-oxopropanoyl]phenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]butanamide
SMILESCC[C@H](Oc1ccc(C(C)(C)CC)cc1)C(=O)Nc1cccc(C(=O)CC(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C30H33ClN2O4/c1-5-27(37-23-16-14-21(15-17-23)30(3,4)6-2)29(36)32-22-11-9-10-20(18-22)26(34)19-28(35)33-25-13-8-7-12-24(25)31/h7-18,27H,5-6,19H2,1-4H3,(H,32,36)(H,33,35)/t27-/m0/s1
InChIKeyNEHXWXZCRXAFPM-MHZLTWQESA-N
MW521.06 g/mol
LogP7.04
Rot. Bonds11

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

(2S)-N-[3-[3-(2-chloroanilino)-3-oxopropanoyl]phenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]butanamide (PubChem CID 7154616) has the molecular formula C30H33ClN2O4 and a molecular weight of 521.06 g/mol. Its IUPAC name is (2S)-N-[3-[3-(2-chloroanilino)-3-oxopropanoyl]phenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]butanamide.

Molecular Properties

Compound Name(2S)-N-[3-[3-(2-chloroanilino)-3-oxopropanoyl]phenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]butanamide
PubChem CID7154616
Molecular FormulaC30H33ClN2O4
Molecular Weight521.06 g/mol
Exact Mass520.21
IUPAC Name(2S)-N-[3-[3-(2-chloroanilino)-3-oxopropanoyl]phenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]butanamide
SMILESCC[C@H](Oc1ccc(C(C)(C)CC)cc1)C(=O)Nc1cccc(C(=O)CC(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C30H33ClN2O4/c1-5-27(37-23-16-14-21(15-17-23)30(3,4)6-2)29(36)32-22-11-9-10-20(18-22)26(34)19-28(35)33-25-13-8-7-12-24(25)31/h7-18,27H,5-6,19H2,1-4H3,(H,32,36)(H,33,35)/t27-/m0/s1
InChIKeyNEHXWXZCRXAFPM-MHZLTWQESA-N
XLogP7.04
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.06
LogP ≤ 57.04
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

(2R)-N-[3-[3-(2-chloroanilino)-3-oxopropanoyl]phenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]butanamide
CID 7154617
N-[3-[3-(3-methoxyanilino)-3-oxopropanoyl]phenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]butanamide
CID 3397445
N-(2-chlorophenyl)-2-(4-fluorophenoxy)butanamide
CID 46771035
N-tert-butyl-3-(2-phenoxybutanoylamino)benzamide
CID 43887296
2-(4-chloro-3-methylphenoxy)-N-(2-chlorophenyl)butanamide
CID 132651835
N-(3-acetylphenyl)-2-(4-methylphenoxy)butanamide
CID 4949978
(2S)-N-(2-chlorophenyl)-2-(3,4-dimethylphenoxy)butanamide
CID 28633690
methyl 3-[2-(4-chloro-3-methylphenoxy)butanoylamino]benzoate
CID 53289013
4-tert-butyl-N-[3-(2-naphthalen-2-yloxybutanoylamino)phenyl]benzamide
CID 46770841
N-(3-chloro-4-fluorophenyl)-3-(2-phenoxybutanoylamino)benzamide
CID 43877933
N-(3-amino-4-chlorophenyl)-2-[4-(2-methylbutan-2-yl)phenoxy]tetradecanamide
CID 23453552
ethyl 3-[2-(4-methylphenoxy)butanoylamino]benzoate
CID 132652172

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[3-(2-chloroanilino)-3-oxopropanoyl]phenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]butanamide?
The IUPAC name of (2S)-N-[3-[3-(2-chloroanilino)-3-oxopropanoyl]phenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]butanamide (CID 7154616) is (2S)-N-[3-[3-(2-chloroanilino)-3-oxopropanoyl]phenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]butanamide.
What is the SMILES notation for (2S)-N-[3-[3-(2-chloroanilino)-3-oxopropanoyl]phenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]butanamide?
The canonical SMILES for (2S)-N-[3-[3-(2-chloroanilino)-3-oxopropanoyl]phenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]butanamide is CC[C@H](Oc1ccc(C(C)(C)CC)cc1)C(=O)Nc1cccc(C(=O)CC(=O)Nc2ccccc2Cl)c1.
What is the InChIKey of (2S)-N-[3-[3-(2-chloroanilino)-3-oxopropanoyl]phenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]butanamide?
The InChIKey is NEHXWXZCRXAFPM-MHZLTWQESA-N. The full InChI is InChI=1S/C30H33ClN2O4/c1-5-27(37-23-16-14-21(15-17-23)30(3,4)6-2)29(36)32-22-11-9-10-20(18-22)26(34)19-28(35)33-25-13-8-7-12-24(25)31/h7-18,27H,5-6,19H2,1-4H3,(H,32,36)(H,33,35)/t27-/m0/s1.
What are the key properties of (2S)-N-[3-[3-(2-chloroanilino)-3-oxopropanoyl]phenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]butanamide?
(2S)-N-[3-[3-(2-chloroanilino)-3-oxopropanoyl]phenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]butanamide has a molecular weight of 521.06 g/mol, XLogP of 7.04, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[3-(2-chloroanilino)-3-oxopropanoyl]phenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]butanamide is sourced from PubChem (CID 7154616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).