[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,3-dimethoxybenzoate

C21H25NO5 — CID 2503716

IUPAC[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,3-dimethoxybenzoate
SMILESCC[C@H](C)c1ccc(NC(=O)COC(=O)c2cccc(OC)c2OC)cc1
InChIInChI=1S/C21H25NO5/c1-5-14(2)15-9-11-16(12-10-15)22-19(23)13-27-21(24)17-7-6-8-18(25-3)20(17)26-4/h6-12,14H,5,13H2,1-4H3,(H,22,23)/t14-/m0/s1
InChIKeyMHMZDWUYGBCNRB-AWEZNQCLSA-N
MW371.43 g/mol
LogP4.01
Rot. Bonds8

About [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,3-dimethoxybenzoate

[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,3-dimethoxybenzoate (PubChem CID 2503716) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,3-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,3-dimethoxybenzoate
PubChem CID2503716
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,3-dimethoxybenzoate
SMILESCC[C@H](C)c1ccc(NC(=O)COC(=O)c2cccc(OC)c2OC)cc1
InChIInChI=1S/C21H25NO5/c1-5-14(2)15-9-11-16(12-10-15)22-19(23)13-27-21(24)17-7-6-8-18(25-3)20(17)26-4/h6-12,14H,5,13H2,1-4H3,(H,22,23)/t14-/m0/s1
InChIKeyMHMZDWUYGBCNRB-AWEZNQCLSA-N
XLogP4.01
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7785327
[2-(4-methoxyanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503626
[2-(4-carbamoylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503755
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503619
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 8872111
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615459
[2-(4-butan-2-ylanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate
CID 3616999
[2-(3-bromo-4-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7726160
[2-(4-methoxyanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2522313
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2078940
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 7776550
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253828

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,3-dimethoxybenzoate?
The IUPAC name of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,3-dimethoxybenzoate (CID 2503716) is [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,3-dimethoxybenzoate.
What is the SMILES notation for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,3-dimethoxybenzoate?
The canonical SMILES for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,3-dimethoxybenzoate is CC[C@H](C)c1ccc(NC(=O)COC(=O)c2cccc(OC)c2OC)cc1.
What is the InChIKey of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,3-dimethoxybenzoate?
The InChIKey is MHMZDWUYGBCNRB-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25NO5/c1-5-14(2)15-9-11-16(12-10-15)22-19(23)13-27-21(24)17-7-6-8-18(25-3)20(17)26-4/h6-12,14H,5,13H2,1-4H3,(H,22,23)/t14-/m0/s1.
What are the key properties of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,3-dimethoxybenzoate?
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,3-dimethoxybenzoate has a molecular weight of 371.43 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,3-dimethoxybenzoate is sourced from PubChem (CID 2503716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).