N-ethylethanamine;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid

C19H29NO3 — CID 71735846

IUPACN-ethylethanamine;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CC2CCCC2=O)cc1.CCNCC
InChIInChI=1S/C15H18O3.C4H11N/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16;1-3-5-4-2/h5-8,10,13H,2-4,9H2,1H3,(H,17,18);5H,3-4H2,1-2H3
InChIKeyGWLNGIQWMXQDKT-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.40
Rot. Bonds6

About N-ethylethanamine;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid

N-ethylethanamine;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid (PubChem CID 71735846) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is N-ethylethanamine;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid.

Molecular Properties

Compound NameN-ethylethanamine;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid
PubChem CID71735846
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC NameN-ethylethanamine;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CC2CCCC2=O)cc1.CCNCC
InChIInChI=1S/C15H18O3.C4H11N/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16;1-3-5-4-2/h5-8,10,13H,2-4,9H2,1H3,(H,17,18);5H,3-4H2,1-2H3
InChIKeyGWLNGIQWMXQDKT-UHFFFAOYSA-N
XLogP3.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-hydroxyethylamino)ethanol;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid
CID 71735844
sodium;hydride;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid;hydrate
CID 173000744
2-[[4-[(2S)-4-methyl-3-oxopentan-2-yl]phenyl]methyl]cyclopentan-1-one
CID 118474303
(2R)-N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-2-[4-[[(1S)-2-oxocyclopentyl]methyl]phenyl]propanamide
CID 110204106
(2S)-N-[(1S)-2-hydroxy-1-phenylethyl]-2-[4-[[(1R)-2-oxocyclopentyl]methyl]phenyl]propanamide
CID 124846639
(2S)-N-[(1R)-2-hydroxy-1-phenylethyl]-2-[4-[[(1R)-2-oxocyclopentyl]methyl]phenyl]propanamide
CID 124846636
2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid
CID 86638662
(2S)-2-[4-[[(1R)-2-oxocyclopentyl]methyl]phenyl]-N-(1,3-thiazol-2-yl)propanamide
CID 97266360
(2S)-N-(1-methylpyrazol-4-yl)-2-[4-[[(1S)-2-oxocyclopentyl]methyl]phenyl]propanamide
CID 97265690
2-[(4-methylphenyl)methyl]cyclopentan-1-one
CID 18714737
(2S)-2-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]propanoic acid
CID 10037656
2-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]propanoic acid
CID 13148395

Frequently Asked Questions

What is the IUPAC name of N-ethylethanamine;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid?
The IUPAC name of N-ethylethanamine;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid (CID 71735846) is N-ethylethanamine;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid.
What is the SMILES notation for N-ethylethanamine;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid?
The canonical SMILES for N-ethylethanamine;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1.CCNCC.
What is the InChIKey of N-ethylethanamine;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid?
The InChIKey is GWLNGIQWMXQDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3.C4H11N/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16;1-3-5-4-2/h5-8,10,13H,2-4,9H2,1H3,(H,17,18);5H,3-4H2,1-2H3.
What are the key properties of N-ethylethanamine;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid?
N-ethylethanamine;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid has a molecular weight of 319.45 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylethanamine;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 71735846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).