methyl 3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]benzoate

C20H22N2O4 — CID 113164089

IUPACmethyl 3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CN(CCc2ccccc2)C(C)=O)c1
InChIInChI=1S/C20H22N2O4/c1-15(23)22(12-11-16-7-4-3-5-8-16)14-19(24)21-18-10-6-9-17(13-18)20(25)26-2/h3-10,13H,11-12,14H2,1-2H3,(H,21,24)
InChIKeyHMXLZYKTHFHIPJ-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.50
Rot. Bonds7

About methyl 3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]benzoate

methyl 3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]benzoate (PubChem CID 113164089) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl 3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]benzoate
PubChem CID113164089
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namemethyl 3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CN(CCc2ccccc2)C(C)=O)c1
InChIInChI=1S/C20H22N2O4/c1-15(23)22(12-11-16-7-4-3-5-8-16)14-19(24)21-18-10-6-9-17(13-18)20(25)26-2/h3-10,13H,11-12,14H2,1-2H3,(H,21,24)
InChIKeyHMXLZYKTHFHIPJ-UHFFFAOYSA-N
XLogP2.50
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[2-[acetyl-[2-(4-chlorophenyl)ethyl]amino]acetyl]amino]benzoate
CID 113165514
2-[acetyl(3-phenylpropyl)amino]-N-(3-bromophenyl)acetamide
CID 113165914
N-(4-acetamidophenyl)-2-[acetyl(2-phenylethyl)amino]acetamide
CID 113164087
methyl 3-[[3-oxo-3-(3-phenylpropylamino)propanoyl]amino]benzoate
CID 108951245
methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
CID 108952857
methyl 3-[[2-[benzyl(propan-2-yl)amino]acetyl]amino]benzoate
CID 33097599
N-(3-acetylphenyl)-2-[acetyl(propyl)amino]acetamide
CID 113158044
methyl 3-[[3-[benzyl(ethyl)amino]-3-oxopropanoyl]amino]benzoate
CID 108947389
methyl 3-[[2-(N-acetyl-2-ethylanilino)acetyl]amino]benzoate
CID 113169158
methyl 3-[[3-(benzylamino)-3-oxopropanoyl]amino]benzoate
CID 108945310
2-[acetyl-[2-(4-methoxyphenyl)ethyl]amino]-N-(3-cyanophenyl)acetamide
CID 113164937
2-[acetyl(benzyl)amino]-N-(3-methoxyphenyl)acetamide
CID 113161287

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]benzoate (CID 113164089) is methyl 3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CN(CCc2ccccc2)C(C)=O)c1.
What is the InChIKey of methyl 3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]benzoate?
The InChIKey is HMXLZYKTHFHIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-15(23)22(12-11-16-7-4-3-5-8-16)14-19(24)21-18-10-6-9-17(13-18)20(25)26-2/h3-10,13H,11-12,14H2,1-2H3,(H,21,24).
What are the key properties of methyl 3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]benzoate?
methyl 3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]benzoate has a molecular weight of 354.41 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]benzoate is sourced from PubChem (CID 113164089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).