ethyl 2-[[3-[4-[3-[[benzoyl(methyl)amino]methyl]phenyl]phenyl]-1-ethoxy-1-oxopropan-2-yl]amino]benzoate

C35H36N2O5 — CID 73087939

IUPACethyl 2-[[3-[4-[3-[[benzoyl(methyl)amino]methyl]phenyl]phenyl]-1-ethoxy-1-oxopropan-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(Cc1ccc(-c2cccc(CN(C)C(=O)c3ccccc3)c2)cc1)C(=O)OCC
InChIInChI=1S/C35H36N2O5/c1-4-41-34(39)30-16-9-10-17-31(30)36-32(35(40)42-5-2)23-25-18-20-27(21-19-25)29-15-11-12-26(22-29)24-37(3)33(38)28-13-7-6-8-14-28/h6-22,32,36H,4-5,23-24H2,1-3H3
InChIKeyCJMMJGGSUWKSAU-UHFFFAOYSA-N
MW564.68 g/mol
LogP6.39
Rot. Bonds12

About ethyl 2-[[3-[4-[3-[[benzoyl(methyl)amino]methyl]phenyl]phenyl]-1-ethoxy-1-oxopropan-2-yl]amino]benzoate

ethyl 2-[[3-[4-[3-[[benzoyl(methyl)amino]methyl]phenyl]phenyl]-1-ethoxy-1-oxopropan-2-yl]amino]benzoate (PubChem CID 73087939) has the molecular formula C35H36N2O5 and a molecular weight of 564.68 g/mol. Its IUPAC name is ethyl 2-[[3-[4-[3-[[benzoyl(methyl)amino]methyl]phenyl]phenyl]-1-ethoxy-1-oxopropan-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[3-[4-[3-[[benzoyl(methyl)amino]methyl]phenyl]phenyl]-1-ethoxy-1-oxopropan-2-yl]amino]benzoate
PubChem CID73087939
Molecular FormulaC35H36N2O5
Molecular Weight564.68 g/mol
Exact Mass564.26
IUPAC Nameethyl 2-[[3-[4-[3-[[benzoyl(methyl)amino]methyl]phenyl]phenyl]-1-ethoxy-1-oxopropan-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(Cc1ccc(-c2cccc(CN(C)C(=O)c3ccccc3)c2)cc1)C(=O)OCC
InChIInChI=1S/C35H36N2O5/c1-4-41-34(39)30-16-9-10-17-31(30)36-32(35(40)42-5-2)23-25-18-20-27(21-19-25)29-15-11-12-26(22-29)24-37(3)33(38)28-13-7-6-8-14-28/h6-22,32,36H,4-5,23-24H2,1-3H3
InChIKeyCJMMJGGSUWKSAU-UHFFFAOYSA-N
XLogP6.39
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.68
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[3-[4-[3-[[benzoyl(methyl)amino]methyl]phenyl]phenyl]-1-ethoxy-1-oxopropan-2-yl]amino]benzoate with MolForge

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Related Compounds

2-[[(2S)-3-[4-[3-[[benzoyl(methyl)amino]methyl]phenyl]phenyl]-1-ethoxy-1-oxopropan-2-yl]amino]benzoic acid
CID 10324899
2-(2-benzoylanilino)-3-[4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid
CID 77490608
methyl 2-(2-benzoylanilino)-3-[4-[5-[[hexanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]propanoate
CID 67147917
(2S)-2-(2-benzoylanilino)-N,N-dibenzyl-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanamide
CID 10010407
(2S)-2-(2-benzoylanilino)-3-[4-[3-[benzylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
CID 68643248
3-amino-2-[[4-[3-[[benzoyl(ethyl)amino]methyl]phenyl]phenyl]methyl]-3-oxopropanoic acid
CID 22341474
naphthalen-2-ylmethyl 2-(2-benzoylanilino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 91352781
(2S)-2-ethoxy-3-[2-[3-[[methyl-(4-phenylbenzoyl)amino]methyl]phenyl]phenyl]propanoic acid
CID 91035288
ethyl 2-[(2-methyl-3-phenylpropanoyl)amino]benzoate
CID 110356214
N-[[3-[4-[2-ethoxy-2-(5-propyl-1,3,4-oxadiazol-2-yl)ethyl]phenyl]phenyl]methyl]-N-methyl-4-phenoxybenzamide
CID 10460765
(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]propanoic acid
CID 58280549
2-amino-N-[[3-(4-benzoylphenyl)phenyl]methyl]-N-methylacetamide
CID 70572253

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[4-[3-[[benzoyl(methyl)amino]methyl]phenyl]phenyl]-1-ethoxy-1-oxopropan-2-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[3-[4-[3-[[benzoyl(methyl)amino]methyl]phenyl]phenyl]-1-ethoxy-1-oxopropan-2-yl]amino]benzoate (CID 73087939) is ethyl 2-[[3-[4-[3-[[benzoyl(methyl)amino]methyl]phenyl]phenyl]-1-ethoxy-1-oxopropan-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[3-[4-[3-[[benzoyl(methyl)amino]methyl]phenyl]phenyl]-1-ethoxy-1-oxopropan-2-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[3-[4-[3-[[benzoyl(methyl)amino]methyl]phenyl]phenyl]-1-ethoxy-1-oxopropan-2-yl]amino]benzoate is CCOC(=O)c1ccccc1NC(Cc1ccc(-c2cccc(CN(C)C(=O)c3ccccc3)c2)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[[3-[4-[3-[[benzoyl(methyl)amino]methyl]phenyl]phenyl]-1-ethoxy-1-oxopropan-2-yl]amino]benzoate?
The InChIKey is CJMMJGGSUWKSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O5/c1-4-41-34(39)30-16-9-10-17-31(30)36-32(35(40)42-5-2)23-25-18-20-27(21-19-25)29-15-11-12-26(22-29)24-37(3)33(38)28-13-7-6-8-14-28/h6-22,32,36H,4-5,23-24H2,1-3H3.
What are the key properties of ethyl 2-[[3-[4-[3-[[benzoyl(methyl)amino]methyl]phenyl]phenyl]-1-ethoxy-1-oxopropan-2-yl]amino]benzoate?
ethyl 2-[[3-[4-[3-[[benzoyl(methyl)amino]methyl]phenyl]phenyl]-1-ethoxy-1-oxopropan-2-yl]amino]benzoate has a molecular weight of 564.68 g/mol, XLogP of 6.39, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[4-[3-[[benzoyl(methyl)amino]methyl]phenyl]phenyl]-1-ethoxy-1-oxopropan-2-yl]amino]benzoate is sourced from PubChem (CID 73087939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).