3-[[butyl(ethyl)amino]methyl]-4-oxo-4-phenylbutanoic acid

C17H25NO3 — CID 82098830

IUPAC3-[[butyl(ethyl)amino]methyl]-4-oxo-4-phenylbutanoic acid
SMILESCCCCN(CC)CC(CC(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C17H25NO3/c1-3-5-11-18(4-2)13-15(12-16(19)20)17(21)14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3,(H,19,20)
InChIKeyCGYUTDDZYQHEPV-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.08
Rot. Bonds10

About 3-[[butyl(ethyl)amino]methyl]-4-oxo-4-phenylbutanoic acid

3-[[butyl(ethyl)amino]methyl]-4-oxo-4-phenylbutanoic acid (PubChem CID 82098830) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-[[butyl(ethyl)amino]methyl]-4-oxo-4-phenylbutanoic acid.

Molecular Properties

Compound Name3-[[butyl(ethyl)amino]methyl]-4-oxo-4-phenylbutanoic acid
PubChem CID82098830
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-[[butyl(ethyl)amino]methyl]-4-oxo-4-phenylbutanoic acid
SMILESCCCCN(CC)CC(CC(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C17H25NO3/c1-3-5-11-18(4-2)13-15(12-16(19)20)17(21)14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3,(H,19,20)
InChIKeyCGYUTDDZYQHEPV-UHFFFAOYSA-N
XLogP3.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[butyl(ethyl)amino]methyl]-4-oxo-4-phenylbutanoic acid?
The IUPAC name of 3-[[butyl(ethyl)amino]methyl]-4-oxo-4-phenylbutanoic acid (CID 82098830) is 3-[[butyl(ethyl)amino]methyl]-4-oxo-4-phenylbutanoic acid.
What is the SMILES notation for 3-[[butyl(ethyl)amino]methyl]-4-oxo-4-phenylbutanoic acid?
The canonical SMILES for 3-[[butyl(ethyl)amino]methyl]-4-oxo-4-phenylbutanoic acid is CCCCN(CC)CC(CC(=O)O)C(=O)c1ccccc1.
What is the InChIKey of 3-[[butyl(ethyl)amino]methyl]-4-oxo-4-phenylbutanoic acid?
The InChIKey is CGYUTDDZYQHEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-3-5-11-18(4-2)13-15(12-16(19)20)17(21)14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3,(H,19,20).
What are the key properties of 3-[[butyl(ethyl)amino]methyl]-4-oxo-4-phenylbutanoic acid?
3-[[butyl(ethyl)amino]methyl]-4-oxo-4-phenylbutanoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.08, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[butyl(ethyl)amino]methyl]-4-oxo-4-phenylbutanoic acid is sourced from PubChem (CID 82098830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).