[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-acetamidobenzoate

C21H24N2O4 — CID 7949966

IUPAC[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-acetamidobenzoate
SMILESCC[C@H](C)c1ccc(NC(=O)COC(=O)c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C21H24N2O4/c1-4-14(2)16-5-9-19(10-6-16)23-20(25)13-27-21(26)17-7-11-18(12-8-17)22-15(3)24/h5-12,14H,4,13H2,1-3H3,(H,22,24)(H,23,25)/t14-/m0/s1
InChIKeyNCETWXPICFVAOO-AWEZNQCLSA-N
MW368.43 g/mol
LogP3.95
Rot. Bonds7

About [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-acetamidobenzoate

[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-acetamidobenzoate (PubChem CID 7949966) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-acetamidobenzoate.

Molecular Properties

Compound Name[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-acetamidobenzoate
PubChem CID7949966
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-acetamidobenzoate
SMILESCC[C@H](C)c1ccc(NC(=O)COC(=O)c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C21H24N2O4/c1-4-14(2)16-5-9-19(10-6-16)23-20(25)13-27-21(26)17-7-11-18(12-8-17)22-15(3)24/h5-12,14H,4,13H2,1-3H3,(H,22,24)(H,23,25)/t14-/m0/s1
InChIKeyNCETWXPICFVAOO-AWEZNQCLSA-N
XLogP3.95
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-acetamidobenzoate with MolForge

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Related Compounds

[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7488942
[2-(4-acetamidoanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654344
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2603643
[2-(4-butan-2-ylanilino)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate
CID 5078667
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 7949759
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 7949758
methyl 4-[[2-(4-butan-2-ylphenoxy)acetyl]amino]benzoate
CID 4959303
[2-oxo-2-(propan-2-ylamino)ethyl] 4-acetamidobenzoate
CID 7654146
[2-(4-acetamidoanilino)-2-oxoethyl] 4-iodobenzoate
CID 2505523
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2078940
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8986523
[2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 4-acetamidobenzoate
CID 2344854

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-acetamidobenzoate?
The IUPAC name of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-acetamidobenzoate (CID 7949966) is [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-acetamidobenzoate.
What is the SMILES notation for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-acetamidobenzoate?
The canonical SMILES for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-acetamidobenzoate is CC[C@H](C)c1ccc(NC(=O)COC(=O)c2ccc(NC(C)=O)cc2)cc1.
What is the InChIKey of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-acetamidobenzoate?
The InChIKey is NCETWXPICFVAOO-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-4-14(2)16-5-9-19(10-6-16)23-20(25)13-27-21(26)17-7-11-18(12-8-17)22-15(3)24/h5-12,14H,4,13H2,1-3H3,(H,22,24)(H,23,25)/t14-/m0/s1.
What are the key properties of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-acetamidobenzoate?
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-acetamidobenzoate has a molecular weight of 368.43 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-acetamidobenzoate is sourced from PubChem (CID 7949966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).