methyl 3-anilino-2,2-dimethyl-5-phenylpentanoate

C20H25NO2 — CID 100984797

IUPACmethyl 3-anilino-2,2-dimethyl-5-phenylpentanoate
SMILESCOC(=O)C(C)(C)C(CCc1ccccc1)Nc1ccccc1
InChIInChI=1S/C20H25NO2/c1-20(2,19(22)23-3)18(21-17-12-8-5-9-13-17)15-14-16-10-6-4-7-11-16/h4-13,18,21H,14-15H2,1-3H3
InChIKeyBKGVIUNIUQGTGC-UHFFFAOYSA-N
MW311.43 g/mol
LogP4.30
Rot. Bonds7

About methyl 3-anilino-2,2-dimethyl-5-phenylpentanoate

methyl 3-anilino-2,2-dimethyl-5-phenylpentanoate (PubChem CID 100984797) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is methyl 3-anilino-2,2-dimethyl-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl 3-anilino-2,2-dimethyl-5-phenylpentanoate
PubChem CID100984797
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Namemethyl 3-anilino-2,2-dimethyl-5-phenylpentanoate
SMILESCOC(=O)C(C)(C)C(CCc1ccccc1)Nc1ccccc1
InChIInChI=1S/C20H25NO2/c1-20(2,19(22)23-3)18(21-17-12-8-5-9-13-17)15-14-16-10-6-4-7-11-16/h4-13,18,21H,14-15H2,1-3H3
InChIKeyBKGVIUNIUQGTGC-UHFFFAOYSA-N
XLogP4.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-anilino-2,2-dimethyloctanoate
CID 11357898
methyl 3-(2-benzoylhydrazinyl)-2,2-dimethyl-5-phenylpentanoate
CID 15854106
dimethyl 2-methyl-2-(5-phenylpent-1-en-3-yl)propanedioate
CID 23661395
methyl (3S)-2,2-dichloro-3-hydroxy-5-phenylpentanoate
CID 12034293
methyl 2-[(2-amino-4-phenylbutanoyl)amino]-2-methylpropanoate
CID 114926078
methyl 3-anilino-2-methylidene-5-phenylpentanoate
CID 132560939
dimethyl 2-methyl-2-(1-oxo-5-phenylpentan-3-yl)propanedioate
CID 15889730
methyl N-[(2S)-4-phenylbutan-2-yl]carbamate
CID 888027
(2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-4-phenylbutanoic acid
CID 103019335
methyl (3S)-3-anilino-3-(2-fluorophenyl)-2,2-dimethylpropanoate
CID 102255570
2,2,3-trimethyl-5-phenylpentanoic acid
CID 66734335
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190

Frequently Asked Questions

What is the IUPAC name of methyl 3-anilino-2,2-dimethyl-5-phenylpentanoate?
The IUPAC name of methyl 3-anilino-2,2-dimethyl-5-phenylpentanoate (CID 100984797) is methyl 3-anilino-2,2-dimethyl-5-phenylpentanoate.
What is the SMILES notation for methyl 3-anilino-2,2-dimethyl-5-phenylpentanoate?
The canonical SMILES for methyl 3-anilino-2,2-dimethyl-5-phenylpentanoate is COC(=O)C(C)(C)C(CCc1ccccc1)Nc1ccccc1.
What is the InChIKey of methyl 3-anilino-2,2-dimethyl-5-phenylpentanoate?
The InChIKey is BKGVIUNIUQGTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c1-20(2,19(22)23-3)18(21-17-12-8-5-9-13-17)15-14-16-10-6-4-7-11-16/h4-13,18,21H,14-15H2,1-3H3.
What are the key properties of methyl 3-anilino-2,2-dimethyl-5-phenylpentanoate?
methyl 3-anilino-2,2-dimethyl-5-phenylpentanoate has a molecular weight of 311.43 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-anilino-2,2-dimethyl-5-phenylpentanoate is sourced from PubChem (CID 100984797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).