[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate

C21H25NO4 — CID 7488942

IUPAC[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate
SMILESCC[C@@H](C)c1ccc(NC(=O)COC(=O)c2ccc(COC)cc2)cc1
InChIInChI=1S/C21H25NO4/c1-4-15(2)17-9-11-19(12-10-17)22-20(23)14-26-21(24)18-7-5-16(6-8-18)13-25-3/h5-12,15H,4,13-14H2,1-3H3,(H,22,23)/t15-/m1/s1
InChIKeyPMUFIXBJROJWST-OAHLLOKOSA-N
MW355.43 g/mol
LogP4.14
Rot. Bonds8

About [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate

[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate (PubChem CID 7488942) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate.

Molecular Properties

Compound Name[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate
PubChem CID7488942
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate
SMILESCC[C@@H](C)c1ccc(NC(=O)COC(=O)c2ccc(COC)cc2)cc1
InChIInChI=1S/C21H25NO4/c1-4-15(2)17-9-11-19(12-10-17)22-20(23)14-26-21(24)18-7-5-16(6-8-18)13-25-3/h5-12,15H,4,13-14H2,1-3H3,(H,22,23)/t15-/m1/s1
InChIKeyPMUFIXBJROJWST-OAHLLOKOSA-N
XLogP4.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-acetamidobenzoate
CID 7949966
[2-(4-bromoanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7488892
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2603643
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(methoxymethyl)benzoate
CID 7588473
methyl 4-[[2-(4-butan-2-ylphenoxy)acetyl]amino]benzoate
CID 4959303
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 43024245
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8986523
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 7705633
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7488916
[2-(3-bromo-4-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7588571
[2-(3-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7588243
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2078940

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate?
The IUPAC name of [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate (CID 7488942) is [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate.
What is the SMILES notation for [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate?
The canonical SMILES for [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate is CC[C@@H](C)c1ccc(NC(=O)COC(=O)c2ccc(COC)cc2)cc1.
What is the InChIKey of [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate?
The InChIKey is PMUFIXBJROJWST-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25NO4/c1-4-15(2)17-9-11-19(12-10-17)22-20(23)14-26-21(24)18-7-5-16(6-8-18)13-25-3/h5-12,15H,4,13-14H2,1-3H3,(H,22,23)/t15-/m1/s1.
What are the key properties of [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate?
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate has a molecular weight of 355.43 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate is sourced from PubChem (CID 7488942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).