methyl 4-[acetyl-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]amino]benzoate

C19H21N3O4 — CID 113131495

IUPACmethyl 4-[acetyl-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]amino]benzoate
SMILESCOC(=O)c1ccc(N(CCC(=O)NCc2ccccn2)C(C)=O)cc1
InChIInChI=1S/C19H21N3O4/c1-14(23)22(17-8-6-15(7-9-17)19(25)26-2)12-10-18(24)21-13-16-5-3-4-11-20-16/h3-9,11H,10,12-13H2,1-2H3,(H,21,24)
InChIKeyNQIGJDGZSWLRJZ-UHFFFAOYSA-N
MW355.39 g/mol
LogP1.93
Rot. Bonds7

About methyl 4-[acetyl-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]amino]benzoate

methyl 4-[acetyl-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]amino]benzoate (PubChem CID 113131495) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is methyl 4-[acetyl-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[acetyl-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]amino]benzoate
PubChem CID113131495
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Namemethyl 4-[acetyl-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]amino]benzoate
SMILESCOC(=O)c1ccc(N(CCC(=O)NCc2ccccn2)C(C)=O)cc1
InChIInChI=1S/C19H21N3O4/c1-14(23)22(17-8-6-15(7-9-17)19(25)26-2)12-10-18(24)21-13-16-5-3-4-11-20-16/h3-9,11H,10,12-13H2,1-2H3,(H,21,24)
InChIKeyNQIGJDGZSWLRJZ-UHFFFAOYSA-N
XLogP1.93
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(N-acetyl-2,6-dimethylanilino)-N-(pyridin-2-ylmethyl)propanamide
CID 113124845
methyl 4-(pyridin-2-ylmethylcarbamoyl)benzoate
CID 9414602
3-(N-acetyl-2,3-dimethylanilino)-N-(pyridin-2-ylmethyl)propanamide
CID 113125018
methyl 4-[acetyl-[2-(butanoylamino)ethyl]amino]benzoate
CID 113062014
3-(N-acetyl-5-chloro-2-methylanilino)-N-(pyridin-2-ylmethyl)propanamide
CID 113127697
methyl 4-[acetyl-[3-(2-fluoroanilino)-3-oxopropyl]amino]benzoate
CID 113131545
3-[acetyl(butyl)amino]-N-(pyridin-2-ylmethyl)propanamide
CID 113115749
3-[acetyl-[(2-chlorophenyl)methyl]amino]-N-(pyridin-2-ylmethyl)propanamide
CID 113119443
methyl 4-[acetyl-[3-(4-methylanilino)-3-oxopropyl]amino]benzoate
CID 113131524
3-(N,4-diacetylanilino)-N-(pyridin-4-ylmethyl)propanamide
CID 113130817
2-(N-acetyl-3,4-difluoroanilino)-N-(pyridin-2-ylmethyl)acetamide
CID 113181594
3-(N-acetyl-4-methoxyanilino)-N-(pyridin-4-ylmethyl)propanamide
CID 113129082

Frequently Asked Questions

What is the IUPAC name of methyl 4-[acetyl-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]amino]benzoate?
The IUPAC name of methyl 4-[acetyl-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]amino]benzoate (CID 113131495) is methyl 4-[acetyl-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]amino]benzoate.
What is the SMILES notation for methyl 4-[acetyl-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]amino]benzoate?
The canonical SMILES for methyl 4-[acetyl-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]amino]benzoate is COC(=O)c1ccc(N(CCC(=O)NCc2ccccn2)C(C)=O)cc1.
What is the InChIKey of methyl 4-[acetyl-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]amino]benzoate?
The InChIKey is NQIGJDGZSWLRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-14(23)22(17-8-6-15(7-9-17)19(25)26-2)12-10-18(24)21-13-16-5-3-4-11-20-16/h3-9,11H,10,12-13H2,1-2H3,(H,21,24).
What are the key properties of methyl 4-[acetyl-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]amino]benzoate?
methyl 4-[acetyl-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]amino]benzoate has a molecular weight of 355.39 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[acetyl-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]amino]benzoate is sourced from PubChem (CID 113131495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).