4-[(4-methoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid

C18H20N2O4 — CID 656291

IUPAC4-[(4-methoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid
SMILESCOc1ccc(CN(Cc2ccncc2)C(=O)CCC(=O)O)cc1
InChIInChI=1S/C18H20N2O4/c1-24-16-4-2-14(3-5-16)12-20(17(21)6-7-18(22)23)13-15-8-10-19-11-9-15/h2-5,8-11H,6-7,12-13H2,1H3,(H,22,23)
InChIKeyATPVWAQTGXDKDD-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.48
Rot. Bonds8

About 4-[(4-methoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid

4-[(4-methoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid (PubChem CID 656291) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid
PubChem CID656291
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name4-[(4-methoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid
SMILESCOc1ccc(CN(Cc2ccncc2)C(=O)CCC(=O)O)cc1
InChIInChI=1S/C18H20N2O4/c1-24-16-4-2-14(3-5-16)12-20(17(21)6-7-18(22)23)13-15-8-10-19-11-9-15/h2-5,8-11H,6-7,12-13H2,1H3,(H,22,23)
InChIKeyATPVWAQTGXDKDD-UHFFFAOYSA-N
XLogP2.48
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(4-methoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid (CID 656291) is 4-[(4-methoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4-methoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(4-methoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid is COc1ccc(CN(Cc2ccncc2)C(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid?
The InChIKey is ATPVWAQTGXDKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-24-16-4-2-14(3-5-16)12-20(17(21)6-7-18(22)23)13-15-8-10-19-11-9-15/h2-5,8-11H,6-7,12-13H2,1H3,(H,22,23).
What are the key properties of 4-[(4-methoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid?
4-[(4-methoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid has a molecular weight of 328.37 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 656291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).