methyl 3-[[2-(N-acetyl-4-propan-2-ylanilino)acetyl]amino]benzoate

C21H24N2O4 — CID 113169884

IUPACmethyl 3-[[2-(N-acetyl-4-propan-2-ylanilino)acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CN(C(C)=O)c2ccc(C(C)C)cc2)c1
InChIInChI=1S/C21H24N2O4/c1-14(2)16-8-10-19(11-9-16)23(15(3)24)13-20(25)22-18-7-5-6-17(12-18)21(26)27-4/h5-12,14H,13H2,1-4H3,(H,22,25)
InChIKeyWNPDYEANGZBTSC-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.59
Rot. Bonds6

About methyl 3-[[2-(N-acetyl-4-propan-2-ylanilino)acetyl]amino]benzoate

methyl 3-[[2-(N-acetyl-4-propan-2-ylanilino)acetyl]amino]benzoate (PubChem CID 113169884) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is methyl 3-[[2-(N-acetyl-4-propan-2-ylanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(N-acetyl-4-propan-2-ylanilino)acetyl]amino]benzoate
PubChem CID113169884
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Namemethyl 3-[[2-(N-acetyl-4-propan-2-ylanilino)acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CN(C(C)=O)c2ccc(C(C)C)cc2)c1
InChIInChI=1S/C21H24N2O4/c1-14(2)16-8-10-19(11-9-16)23(15(3)24)13-20(25)22-18-7-5-6-17(12-18)21(26)27-4/h5-12,14H,13H2,1-4H3,(H,22,25)
InChIKeyWNPDYEANGZBTSC-UHFFFAOYSA-N
XLogP3.59
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[2-(N-acetyl-4-propan-2-ylanilino)acetyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[acetyl-[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate
CID 113176469
methyl 3-[[2-[N-acetyl-4-(diethylamino)anilino]acetyl]amino]benzoate
CID 113176932
2-(N-acetyl-4-propan-2-ylanilino)-N-phenylacetamide
CID 113169827
2-(4-acetamido-N-acetylanilino)-N-(4-propan-2-ylphenyl)acetamide
CID 113175968
2-(N-acetyl-4-methoxyanilino)-N-(4-propan-2-ylphenyl)acetamide
CID 113173591
methyl 3-[[2-(N-acetyl-2-ethylanilino)acetyl]amino]benzoate
CID 113169158
methyl 3-[acetyl-[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate
CID 113176290
2-(N-acetyl-4-bromoanilino)-N-(3-acetylphenyl)acetamide
CID 113173010
2-(N-acetyl-4-ethylanilino)-N-(4-propan-2-ylphenyl)acetamide
CID 113169312
methyl 3-[[2-(N-acetyl-2,3-dimethylanilino)acetyl]amino]benzoate
CID 113168964
2-(N-acetyl-3-bromoanilino)-N-(4-propan-2-ylphenyl)acetamide
CID 113177946
methyl 3-[[2-oxo-2-(4-propan-2-ylanilino)acetyl]amino]benzoate
CID 108986948

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(N-acetyl-4-propan-2-ylanilino)acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(N-acetyl-4-propan-2-ylanilino)acetyl]amino]benzoate (CID 113169884) is methyl 3-[[2-(N-acetyl-4-propan-2-ylanilino)acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(N-acetyl-4-propan-2-ylanilino)acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(N-acetyl-4-propan-2-ylanilino)acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CN(C(C)=O)c2ccc(C(C)C)cc2)c1.
What is the InChIKey of methyl 3-[[2-(N-acetyl-4-propan-2-ylanilino)acetyl]amino]benzoate?
The InChIKey is WNPDYEANGZBTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-14(2)16-8-10-19(11-9-16)23(15(3)24)13-20(25)22-18-7-5-6-17(12-18)21(26)27-4/h5-12,14H,13H2,1-4H3,(H,22,25).
What are the key properties of methyl 3-[[2-(N-acetyl-4-propan-2-ylanilino)acetyl]amino]benzoate?
methyl 3-[[2-(N-acetyl-4-propan-2-ylanilino)acetyl]amino]benzoate has a molecular weight of 368.43 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(N-acetyl-4-propan-2-ylanilino)acetyl]amino]benzoate is sourced from PubChem (CID 113169884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).