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

C20H21ClN2O4 — CID 113165514

IUPACmethyl 3-[[2-[acetyl-[2-(4-chlorophenyl)ethyl]amino]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CN(CCc2ccc(Cl)cc2)C(C)=O)c1
InChIInChI=1S/C20H21ClN2O4/c1-14(24)23(11-10-15-6-8-17(21)9-7-15)13-19(25)22-18-5-3-4-16(12-18)20(26)27-2/h3-9,12H,10-11,13H2,1-2H3,(H,22,25)
InChIKeyHKLZDOMARMFRFO-UHFFFAOYSA-N
MW388.85 g/mol
LogP3.16
Rot. Bonds7

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

methyl 3-[[2-[acetyl-[2-(4-chlorophenyl)ethyl]amino]acetyl]amino]benzoate (PubChem CID 113165514) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is methyl 3-[[2-[acetyl-[2-(4-chlorophenyl)ethyl]amino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[acetyl-[2-(4-chlorophenyl)ethyl]amino]acetyl]amino]benzoate
PubChem CID113165514
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Namemethyl 3-[[2-[acetyl-[2-(4-chlorophenyl)ethyl]amino]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CN(CCc2ccc(Cl)cc2)C(C)=O)c1
InChIInChI=1S/C20H21ClN2O4/c1-14(24)23(11-10-15-6-8-17(21)9-7-15)13-19(25)22-18-5-3-4-16(12-18)20(26)27-2/h3-9,12H,10-11,13H2,1-2H3,(H,22,25)
InChIKeyHKLZDOMARMFRFO-UHFFFAOYSA-N
XLogP3.16
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]benzoate
CID 113164089
2-[acetyl-[2-(4-chlorophenyl)ethyl]amino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 113165494
2-[acetyl-[2-(4-chlorophenyl)ethyl]amino]-N-(2,3-dichlorophenyl)acetamide
CID 113165529
2-[acetyl-[2-(3-chlorophenyl)ethyl]amino]-N-(3,5-dichlorophenyl)acetamide
CID 113166982
methyl 3-[acetyl-[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate
CID 113176290
N-(3-acetylphenyl)-3-(4-chlorophenyl)propanamide
CID 19220931
N-(3-acetylphenyl)-2-[acetyl(propyl)amino]acetamide
CID 113158044
2-[acetyl-[2-(4-methoxyphenyl)ethyl]amino]-N-(3-cyanophenyl)acetamide
CID 113164937
methyl 3-[3-(N-acetyl-2,3,4-trifluoroanilino)propanoylamino]benzoate
CID 113135306
3-[acetyl-[2-(4-methoxyphenyl)ethyl]amino]-N-(3-chlorophenyl)propanamide
CID 113121533
methyl 3-[[2-(3-chlorophenyl)acetyl]amino]benzoate
CID 62505130
2-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]-N-(3,4-dichlorophenyl)acetamide
CID 113164773

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[acetyl-[2-(4-chlorophenyl)ethyl]amino]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[acetyl-[2-(4-chlorophenyl)ethyl]amino]acetyl]amino]benzoate (CID 113165514) is methyl 3-[[2-[acetyl-[2-(4-chlorophenyl)ethyl]amino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[acetyl-[2-(4-chlorophenyl)ethyl]amino]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[acetyl-[2-(4-chlorophenyl)ethyl]amino]acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CN(CCc2ccc(Cl)cc2)C(C)=O)c1.
What is the InChIKey of methyl 3-[[2-[acetyl-[2-(4-chlorophenyl)ethyl]amino]acetyl]amino]benzoate?
The InChIKey is HKLZDOMARMFRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-14(24)23(11-10-15-6-8-17(21)9-7-15)13-19(25)22-18-5-3-4-16(12-18)20(26)27-2/h3-9,12H,10-11,13H2,1-2H3,(H,22,25).
What are the key properties of methyl 3-[[2-[acetyl-[2-(4-chlorophenyl)ethyl]amino]acetyl]amino]benzoate?
methyl 3-[[2-[acetyl-[2-(4-chlorophenyl)ethyl]amino]acetyl]amino]benzoate has a molecular weight of 388.85 g/mol, XLogP of 3.16, 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-(4-chlorophenyl)ethyl]amino]acetyl]amino]benzoate is sourced from PubChem (CID 113165514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).