methyl 3-[[2-[N-acetyl-4-(diethylamino)anilino]acetyl]amino]benzoate

C22H27N3O4 — CID 113176932

IUPACmethyl 3-[[2-[N-acetyl-4-(diethylamino)anilino]acetyl]amino]benzoate
SMILESCCN(CC)c1ccc(N(CC(=O)Nc2cccc(C(=O)OC)c2)C(C)=O)cc1
InChIInChI=1S/C22H27N3O4/c1-5-24(6-2)19-10-12-20(13-11-19)25(16(3)26)15-21(27)23-18-9-7-8-17(14-18)22(28)29-4/h7-14H,5-6,15H2,1-4H3,(H,23,27)
InChIKeyDIZYZWQYBUNJGV-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.31
Rot. Bonds8

About methyl 3-[[2-[N-acetyl-4-(diethylamino)anilino]acetyl]amino]benzoate

methyl 3-[[2-[N-acetyl-4-(diethylamino)anilino]acetyl]amino]benzoate (PubChem CID 113176932) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is methyl 3-[[2-[N-acetyl-4-(diethylamino)anilino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[N-acetyl-4-(diethylamino)anilino]acetyl]amino]benzoate
PubChem CID113176932
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Namemethyl 3-[[2-[N-acetyl-4-(diethylamino)anilino]acetyl]amino]benzoate
SMILESCCN(CC)c1ccc(N(CC(=O)Nc2cccc(C(=O)OC)c2)C(C)=O)cc1
InChIInChI=1S/C22H27N3O4/c1-5-24(6-2)19-10-12-20(13-11-19)25(16(3)26)15-21(27)23-18-9-7-8-17(14-18)22(28)29-4/h7-14H,5-6,15H2,1-4H3,(H,23,27)
InChIKeyDIZYZWQYBUNJGV-UHFFFAOYSA-N
XLogP3.31
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[acetyl-[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate
CID 113176469
methyl 3-[[2-(N-acetyl-4-propan-2-ylanilino)acetyl]amino]benzoate
CID 113169884
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
methyl 3-[[2-(N-acetyl-2,3-dimethylanilino)acetyl]amino]benzoate
CID 113168964
methyl 3-[acetyl-[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate
CID 113176285
methyl 3-[3-(N-acetyl-4-methoxyanilino)propanoylamino]benzoate
CID 113129180
ethyl 2-[acetyl-[2-(3-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate
CID 113180608
methyl 4-[acetyl-[2-(4-methylanilino)-2-oxoethyl]amino]benzoate
CID 113176421
methyl 3-[acetyl-[2-(4-cyanoanilino)-2-oxoethyl]amino]benzoate
CID 113176339
methyl 3-[acetyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate
CID 113176312

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[N-acetyl-4-(diethylamino)anilino]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[N-acetyl-4-(diethylamino)anilino]acetyl]amino]benzoate (CID 113176932) is methyl 3-[[2-[N-acetyl-4-(diethylamino)anilino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[N-acetyl-4-(diethylamino)anilino]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[N-acetyl-4-(diethylamino)anilino]acetyl]amino]benzoate is CCN(CC)c1ccc(N(CC(=O)Nc2cccc(C(=O)OC)c2)C(C)=O)cc1.
What is the InChIKey of methyl 3-[[2-[N-acetyl-4-(diethylamino)anilino]acetyl]amino]benzoate?
The InChIKey is DIZYZWQYBUNJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-5-24(6-2)19-10-12-20(13-11-19)25(16(3)26)15-21(27)23-18-9-7-8-17(14-18)22(28)29-4/h7-14H,5-6,15H2,1-4H3,(H,23,27).
What are the key properties of methyl 3-[[2-[N-acetyl-4-(diethylamino)anilino]acetyl]amino]benzoate?
methyl 3-[[2-[N-acetyl-4-(diethylamino)anilino]acetyl]amino]benzoate has a molecular weight of 397.48 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[N-acetyl-4-(diethylamino)anilino]acetyl]amino]benzoate is sourced from PubChem (CID 113176932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).