methyl 4-[[[2-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]acetyl]amino]methyl]benzoate

C22H27N3O5 — CID 9026172

IUPACmethyl 4-[[[2-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]acetyl]amino]methyl]benzoate
SMILESCCN(CC(=O)NCc1ccc(C(=O)OC)cc1)CC(=O)Nc1cccc(OC)c1
InChIInChI=1S/C22H27N3O5/c1-4-25(15-21(27)24-18-6-5-7-19(12-18)29-2)14-20(26)23-13-16-8-10-17(11-9-16)22(28)30-3/h5-12H,4,13-15H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyFYACWNWHHZMIKL-UHFFFAOYSA-N
MW413.47 g/mol
LogP2.06
Rot. Bonds10

About methyl 4-[[[2-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]acetyl]amino]methyl]benzoate

methyl 4-[[[2-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]acetyl]amino]methyl]benzoate (PubChem CID 9026172) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is methyl 4-[[[2-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]acetyl]amino]methyl]benzoate
PubChem CID9026172
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Namemethyl 4-[[[2-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]acetyl]amino]methyl]benzoate
SMILESCCN(CC(=O)NCc1ccc(C(=O)OC)cc1)CC(=O)Nc1cccc(OC)c1
InChIInChI=1S/C22H27N3O5/c1-4-25(15-21(27)24-18-6-5-7-19(12-18)29-2)14-20(26)23-13-16-8-10-17(11-9-16)22(28)30-3/h5-12H,4,13-15H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyFYACWNWHHZMIKL-UHFFFAOYSA-N
XLogP2.06
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[[2-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]acetyl]amino]methyl]benzoate with MolForge

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Related Compounds

4-[[2-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]acetyl]amino]-N,N-dimethylbenzamide
CID 9025684
methyl 2-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]acetate
CID 60674332
methyl 4-[[2-(3-methoxyanilino)-2-oxoethyl]-methylcarbamoyl]benzoate
CID 9418842
2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(4-methylphenyl)methyl]acetamide
CID 27242216
2-[[2-(3-bromoanilino)-2-oxoethyl]-ethylamino]-N-(3-methoxyphenyl)acetamide
CID 9026006
ethyl 2-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]acetate
CID 60674331
N-(2-bromophenyl)-2-[[2-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]acetyl]amino]acetamide
CID 26605007
N-cyclopropyl-2-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]acetamide
CID 34434295
N-[[4-(dimethylamino)phenyl]methyl]-2-[ethyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]acetamide
CID 18087872
2-[ethyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]-N-(3-methoxyphenyl)acetamide
CID 9030983
4-O-[2-(3-methoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296644
3-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]-2-methylpropanoic acid
CID 62851901

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]acetyl]amino]methyl]benzoate (CID 9026172) is methyl 4-[[[2-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]acetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]acetyl]amino]methyl]benzoate is CCN(CC(=O)NCc1ccc(C(=O)OC)cc1)CC(=O)Nc1cccc(OC)c1.
What is the InChIKey of methyl 4-[[[2-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]acetyl]amino]methyl]benzoate?
The InChIKey is FYACWNWHHZMIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-4-25(15-21(27)24-18-6-5-7-19(12-18)29-2)14-20(26)23-13-16-8-10-17(11-9-16)22(28)30-3/h5-12H,4,13-15H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of methyl 4-[[[2-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]acetyl]amino]methyl]benzoate?
methyl 4-[[[2-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]acetyl]amino]methyl]benzoate has a molecular weight of 413.47 g/mol, XLogP of 2.06, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]acetyl]amino]methyl]benzoate is sourced from PubChem (CID 9026172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).