methyl 2-[3-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]propanoylamino]benzoate

C22H26N2O5 — CID 113121431

IUPACmethyl 2-[3-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]propanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCN(CCc1cccc(OC)c1)C(C)=O
InChIInChI=1S/C22H26N2O5/c1-16(25)24(13-11-17-7-6-8-18(15-17)28-2)14-12-21(26)23-20-10-5-4-9-19(20)22(27)29-3/h4-10,15H,11-14H2,1-3H3,(H,23,26)
InChIKeyANJHHLXMKPXRRZ-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.90
Rot. Bonds9

About methyl 2-[3-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]propanoylamino]benzoate

methyl 2-[3-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]propanoylamino]benzoate (PubChem CID 113121431) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is methyl 2-[3-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]propanoylamino]benzoate
PubChem CID113121431
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Namemethyl 2-[3-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]propanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCN(CCc1cccc(OC)c1)C(C)=O
InChIInChI=1S/C22H26N2O5/c1-16(25)24(13-11-17-7-6-8-18(15-17)28-2)14-12-21(26)23-20-10-5-4-9-19(20)22(27)29-3/h4-10,15H,11-14H2,1-3H3,(H,23,26)
InChIKeyANJHHLXMKPXRRZ-UHFFFAOYSA-N
XLogP2.90
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[2-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]acetyl]amino]benzoate
CID 113164779
methyl 2-[3-[acetyl(3-methoxypropyl)amino]propanoylamino]benzoate
CID 113117202
3-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]-N-(3,4-difluorophenyl)propanamide
CID 113121447
3-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]-N-[(2-methoxyphenyl)methyl]propanamide
CID 113121361
3-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]-N-[(3-methylphenyl)methyl]propanamide
CID 113121353
3-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]-N-cyclohexylpropanamide
CID 113121338
3-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]-N-[(2-fluorophenyl)methyl]propanamide
CID 113121357
3-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]-N-methyl-N-phenylpropanamide
CID 113121389
3-(3-methoxyphenyl)-N-[2-(piperidine-1-carbonyl)phenyl]propanamide
CID 35279052
3-[acetyl-[2-(2-methoxyphenyl)ethyl]amino]-N-(3-methoxyphenyl)propanamide
CID 113121299
ethyl 2-[3-[acetyl(benzyl)amino]propanoylamino]benzoate
CID 113118359
3-[acetyl-[2-(4-methoxyphenyl)ethyl]amino]-N-(3-chlorophenyl)propanamide
CID 113121533

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]propanoylamino]benzoate?
The IUPAC name of methyl 2-[3-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]propanoylamino]benzoate (CID 113121431) is methyl 2-[3-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]propanoylamino]benzoate.
What is the SMILES notation for methyl 2-[3-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]propanoylamino]benzoate?
The canonical SMILES for methyl 2-[3-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]propanoylamino]benzoate is COC(=O)c1ccccc1NC(=O)CCN(CCc1cccc(OC)c1)C(C)=O.
What is the InChIKey of methyl 2-[3-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]propanoylamino]benzoate?
The InChIKey is ANJHHLXMKPXRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-16(25)24(13-11-17-7-6-8-18(15-17)28-2)14-12-21(26)23-20-10-5-4-9-19(20)22(27)29-3/h4-10,15H,11-14H2,1-3H3,(H,23,26).
What are the key properties of methyl 2-[3-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]propanoylamino]benzoate?
methyl 2-[3-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]propanoylamino]benzoate has a molecular weight of 398.46 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]propanoylamino]benzoate is sourced from PubChem (CID 113121431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).