4-[methyl-(3-phenyl-3-pyridin-2-ylpropyl)amino]-4-oxobutanoic acid

C19H22N2O3 — CID 133052757

IUPAC4-[methyl-(3-phenyl-3-pyridin-2-ylpropyl)amino]-4-oxobutanoic acid
SMILESCN(CCC(c1ccccc1)c1ccccn1)C(=O)CCC(=O)O
InChIInChI=1S/C19H22N2O3/c1-21(18(22)10-11-19(23)24)14-12-16(15-7-3-2-4-8-15)17-9-5-6-13-20-17/h2-9,13,16H,10-12,14H2,1H3,(H,23,24)
InChIKeyWVBWTLRAHFVIAJ-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.93
Rot. Bonds8

About 4-[methyl-(3-phenyl-3-pyridin-2-ylpropyl)amino]-4-oxobutanoic acid

4-[methyl-(3-phenyl-3-pyridin-2-ylpropyl)amino]-4-oxobutanoic acid (PubChem CID 133052757) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 4-[methyl-(3-phenyl-3-pyridin-2-ylpropyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[methyl-(3-phenyl-3-pyridin-2-ylpropyl)amino]-4-oxobutanoic acid
PubChem CID133052757
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name4-[methyl-(3-phenyl-3-pyridin-2-ylpropyl)amino]-4-oxobutanoic acid
SMILESCN(CCC(c1ccccc1)c1ccccn1)C(=O)CCC(=O)O
InChIInChI=1S/C19H22N2O3/c1-21(18(22)10-11-19(23)24)14-12-16(15-7-3-2-4-8-15)17-9-5-6-13-20-17/h2-9,13,16H,10-12,14H2,1H3,(H,23,24)
InChIKeyWVBWTLRAHFVIAJ-UHFFFAOYSA-N
XLogP2.93
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(3-phenyl-3-pyridin-2-ylpropyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[methyl-(3-phenyl-3-pyridin-2-ylpropyl)amino]-4-oxobutanoic acid (CID 133052757) is 4-[methyl-(3-phenyl-3-pyridin-2-ylpropyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[methyl-(3-phenyl-3-pyridin-2-ylpropyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[methyl-(3-phenyl-3-pyridin-2-ylpropyl)amino]-4-oxobutanoic acid is CN(CCC(c1ccccc1)c1ccccn1)C(=O)CCC(=O)O.
What is the InChIKey of 4-[methyl-(3-phenyl-3-pyridin-2-ylpropyl)amino]-4-oxobutanoic acid?
The InChIKey is WVBWTLRAHFVIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-21(18(22)10-11-19(23)24)14-12-16(15-7-3-2-4-8-15)17-9-5-6-13-20-17/h2-9,13,16H,10-12,14H2,1H3,(H,23,24).
What are the key properties of 4-[methyl-(3-phenyl-3-pyridin-2-ylpropyl)amino]-4-oxobutanoic acid?
4-[methyl-(3-phenyl-3-pyridin-2-ylpropyl)amino]-4-oxobutanoic acid has a molecular weight of 326.40 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(3-phenyl-3-pyridin-2-ylpropyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 133052757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).