methyl 3-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]benzoate

C20H24N2O3 — CID 75476806

IUPACmethyl 3-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]benzoate
SMILESCCc1ccccc1NC(=O)CC(C)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C20H24N2O3/c1-4-15-8-5-6-11-18(15)22-19(23)12-14(2)21-17-10-7-9-16(13-17)20(24)25-3/h5-11,13-14,21H,4,12H2,1-3H3,(H,22,23)
InChIKeyJOMBMYDNVHYYJZ-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.86
Rot. Bonds7

About methyl 3-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]benzoate

methyl 3-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]benzoate (PubChem CID 75476806) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is methyl 3-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]benzoate
PubChem CID75476806
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Namemethyl 3-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]benzoate
SMILESCCc1ccccc1NC(=O)CC(C)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C20H24N2O3/c1-4-15-8-5-6-11-18(15)22-19(23)12-14(2)21-17-10-7-9-16(13-17)20(24)25-3/h5-11,13-14,21H,4,12H2,1-3H3,(H,22,23)
InChIKeyJOMBMYDNVHYYJZ-UHFFFAOYSA-N
XLogP3.86
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]benzoate with MolForge

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Related Compounds

3-[3-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]phenyl]propanoic acid
CID 122044483
methyl 3-[[2-(2-ethylanilino)acetyl]amino]benzoate
CID 109007616
methyl 3-(1-methoxypropan-2-ylamino)benzoate
CID 62536226
methyl 3-[[(2S)-1-aminopropan-2-yl]amino]benzoate
CID 178109446
methyl 3-[(2-ethylbenzoyl)amino]benzoate
CID 81497347
methyl 3-(2,6-dimethylheptan-4-ylamino)benzoate
CID 43321744
methyl 3-[[2-(N-acetyl-2-ethylanilino)acetyl]amino]benzoate
CID 113169158
methyl 3-[[6-(2-ethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865380
methyl 3-(2-ethylbutanoylamino)benzoate
CID 43404089
ethyl 3-[(2-ethylphenyl)carbamothioylamino]benzoate
CID 17265637
methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
CID 108952857
[2-(2-ethylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 7483736

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]benzoate?
The IUPAC name of methyl 3-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]benzoate (CID 75476806) is methyl 3-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]benzoate is CCc1ccccc1NC(=O)CC(C)Nc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]benzoate?
The InChIKey is JOMBMYDNVHYYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-4-15-8-5-6-11-18(15)22-19(23)12-14(2)21-17-10-7-9-16(13-17)20(24)25-3/h5-11,13-14,21H,4,12H2,1-3H3,(H,22,23).
What are the key properties of methyl 3-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]benzoate?
methyl 3-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]benzoate has a molecular weight of 340.42 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]benzoate is sourced from PubChem (CID 75476806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).