2-(2-hydroxyethylamino)ethanol;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid

C19H29NO5 — CID 71735844

IUPAC2-(2-hydroxyethylamino)ethanol;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CC2CCCC2=O)cc1.OCCNCCO
InChIInChI=1S/C15H18O3.C4H11NO2/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16;6-3-1-5-2-4-7/h5-8,10,13H,2-4,9H2,1H3,(H,17,18);5-7H,1-4H2
InChIKeyPCIBWPYAOCUCBK-UHFFFAOYSA-N
MW351.44 g/mol
LogP1.35
Rot. Bonds8

About 2-(2-hydroxyethylamino)ethanol;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid

2-(2-hydroxyethylamino)ethanol;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid (PubChem CID 71735844) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is 2-(2-hydroxyethylamino)ethanol;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-(2-hydroxyethylamino)ethanol;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid
PubChem CID71735844
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Name2-(2-hydroxyethylamino)ethanol;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CC2CCCC2=O)cc1.OCCNCCO
InChIInChI=1S/C15H18O3.C4H11NO2/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16;6-3-1-5-2-4-7/h5-8,10,13H,2-4,9H2,1H3,(H,17,18);5-7H,1-4H2
InChIKeyPCIBWPYAOCUCBK-UHFFFAOYSA-N
XLogP1.35
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-ethylethanamine;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid
CID 71735846
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
(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
(2R)-N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-2-[4-[[(1S)-2-oxocyclopentyl]methyl]phenyl]propanamide
CID 110204106
2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid
CID 86638662
2-(2-hydroxyethylamino)ethanol;2-phenylpropanoic acid
CID 160914011
(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
2-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]propanoic acid
CID 13148395

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethylamino)ethanol;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid?
The IUPAC name of 2-(2-hydroxyethylamino)ethanol;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid (CID 71735844) is 2-(2-hydroxyethylamino)ethanol;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-(2-hydroxyethylamino)ethanol;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid?
The canonical SMILES for 2-(2-hydroxyethylamino)ethanol;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1.OCCNCCO.
What is the InChIKey of 2-(2-hydroxyethylamino)ethanol;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid?
The InChIKey is PCIBWPYAOCUCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3.C4H11NO2/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16;6-3-1-5-2-4-7/h5-8,10,13H,2-4,9H2,1H3,(H,17,18);5-7H,1-4H2.
What are the key properties of 2-(2-hydroxyethylamino)ethanol;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid?
2-(2-hydroxyethylamino)ethanol;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid has a molecular weight of 351.44 g/mol, XLogP of 1.35, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethylamino)ethanol;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 71735844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).