methyl 2-[acetyl-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]amino]benzoate

C21H24N2O4 — CID 113131225

IUPACmethyl 2-[acetyl-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N(CCC(=O)NCc1cccc(C)c1)C(C)=O
InChIInChI=1S/C21H24N2O4/c1-15-7-6-8-17(13-15)14-22-20(25)11-12-23(16(2)24)19-10-5-4-9-18(19)21(26)27-3/h4-10,13H,11-12,14H2,1-3H3,(H,22,25)
InChIKeySPGZRBGDWICXEB-UHFFFAOYSA-N
MW368.43 g/mol
LogP2.84
Rot. Bonds7

About methyl 2-[acetyl-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]amino]benzoate

methyl 2-[acetyl-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]amino]benzoate (PubChem CID 113131225) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is methyl 2-[acetyl-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[acetyl-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]amino]benzoate
PubChem CID113131225
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Namemethyl 2-[acetyl-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N(CCC(=O)NCc1cccc(C)c1)C(C)=O
InChIInChI=1S/C21H24N2O4/c1-15-7-6-8-17(13-15)14-22-20(25)11-12-23(16(2)24)19-10-5-4-9-18(19)21(26)27-3/h4-10,13H,11-12,14H2,1-3H3,(H,22,25)
InChIKeySPGZRBGDWICXEB-UHFFFAOYSA-N
XLogP2.84
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(N-acetyl-2-methoxyanilino)-N-[(3-methylphenyl)methyl]propanamide
CID 113128722
methyl 2-[acetyl-[2-[[2-(3-methylphenyl)acetyl]amino]ethyl]amino]benzoate
CID 113061916
methyl 2-[acetyl-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]amino]benzoate
CID 113131230
methyl 2-[acetyl-[3-oxo-3-(3-phenylpropylamino)propyl]amino]benzoate
CID 113131252
3-(N-acetyl-4-chloro-2-methylanilino)-N-[(3-methylphenyl)methyl]propanamide
CID 113127834
3-(N-acetyl-3,4-dichloroanilino)-N-[(3-methylphenyl)methyl]propanamide
CID 113133753
3-(N-acetyl-2-methoxyanilino)-N-benzylpropanamide
CID 113128720
methyl 2-[[3-(4-acetamidoanilino)-3-oxopropyl]-acetylamino]benzoate
CID 113131308
3-(N-acetyl-2-fluoroanilino)-N-benzylpropanamide
CID 113126653
3-[acetyl-[(4-methylphenyl)methyl]amino]-N-[(3-methylphenyl)methyl]propanamide
CID 113118743
3-[acetyl-[(3-methylphenyl)methyl]amino]-N-[(4-methylphenyl)methyl]propanamide
CID 113118570
methyl 2-[2-acetamidoethyl(acetyl)amino]benzoate
CID 113061870

Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyl-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]amino]benzoate?
The IUPAC name of methyl 2-[acetyl-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]amino]benzoate (CID 113131225) is methyl 2-[acetyl-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]amino]benzoate.
What is the SMILES notation for methyl 2-[acetyl-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]amino]benzoate?
The canonical SMILES for methyl 2-[acetyl-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]amino]benzoate is COC(=O)c1ccccc1N(CCC(=O)NCc1cccc(C)c1)C(C)=O.
What is the InChIKey of methyl 2-[acetyl-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]amino]benzoate?
The InChIKey is SPGZRBGDWICXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-15-7-6-8-17(13-15)14-22-20(25)11-12-23(16(2)24)19-10-5-4-9-18(19)21(26)27-3/h4-10,13H,11-12,14H2,1-3H3,(H,22,25).
What are the key properties of methyl 2-[acetyl-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]amino]benzoate?
methyl 2-[acetyl-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]amino]benzoate has a molecular weight of 368.43 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyl-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 113131225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).