2-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethylcarbamoyl]-4-(methoxymethyl)phenoxy]-4,6-dihydroxyhexanoic acid

C23H38N2O9 — CID 178003316

IUPAC2-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethylcarbamoyl]-4-(methoxymethyl)phenoxy]-4,6-dihydroxyhexanoic acid
SMILESCOCc1ccc(OC(CC(O)CCO)C(=O)O)c(C(=O)NCCOCCOCCN(C)C)c1
InChIInChI=1S/C23H38N2O9/c1-25(2)8-11-33-13-12-32-10-7-24-22(28)19-14-17(16-31-3)4-5-20(19)34-21(23(29)30)15-18(27)6-9-26/h4-5,14,18,21,26-27H,6-13,15-16H2,1-3H3,(H,24,28)(H,29,30)
InChIKeyUJGXWHPXWBRZHF-UHFFFAOYSA-N
MW486.56 g/mol
LogP0.12
Rot. Bonds19

About 2-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethylcarbamoyl]-4-(methoxymethyl)phenoxy]-4,6-dihydroxyhexanoic acid

2-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethylcarbamoyl]-4-(methoxymethyl)phenoxy]-4,6-dihydroxyhexanoic acid (PubChem CID 178003316) has the molecular formula C23H38N2O9 and a molecular weight of 486.56 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethylcarbamoyl]-4-(methoxymethyl)phenoxy]-4,6-dihydroxyhexanoic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethylcarbamoyl]-4-(methoxymethyl)phenoxy]-4,6-dihydroxyhexanoic acid
PubChem CID178003316
Molecular FormulaC23H38N2O9
Molecular Weight486.56 g/mol
Exact Mass486.26
IUPAC Name2-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethylcarbamoyl]-4-(methoxymethyl)phenoxy]-4,6-dihydroxyhexanoic acid
SMILESCOCc1ccc(OC(CC(O)CCO)C(=O)O)c(C(=O)NCCOCCOCCN(C)C)c1
InChIInChI=1S/C23H38N2O9/c1-25(2)8-11-33-13-12-32-10-7-24-22(28)19-14-17(16-31-3)4-5-20(19)34-21(23(29)30)15-18(27)6-9-26/h4-5,14,18,21,26-27H,6-13,15-16H2,1-3H3,(H,24,28)(H,29,30)
InChIKeyUJGXWHPXWBRZHF-UHFFFAOYSA-N
XLogP0.12
TPSA147.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[1-hydroxy-5-[4-(hydroxymethyl)-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-6-methoxyhexan-3-yl] acetate;methyl acetate
CID 178003194
methanol;methyl (3R)-3,4-diacetyloxy-2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-(hydroxymethyl)phenoxy]-6-hydroxyhexanoate
CID 178003475
N-[2-[2-(dimethylamino)ethoxy]ethyl]-2-hydroxy-5-methylbenzamide
CID 103939801
2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethylcarbamic acid
CID 126503687
2,5-dibromo-N-[2-[2-(dimethylamino)ethoxy]ethyl]benzamide
CID 104920627
N-[2-[2-(dimethylamino)ethoxy]ethyl]-3,5-dihydroxybenzamide
CID 104939248
N-[2-(dimethylamino)ethyl]-2-methoxy-5-methylbenzamide
CID 110761060
2-chloro-N-[2-[2-(dimethylamino)ethoxy]ethyl]furan-3-carboxamide
CID 106812685
5-amino-N-[2-(2-hydroxyethoxy)ethyl]-2-methoxybenzamide
CID 55083724
2,6-dichloro-N-[2-[2-(dimethylamino)ethoxy]ethyl]pyridine-3-carboxamide
CID 114127211
5-bromo-N-[2-[2-(diethylamino)ethoxy]ethyl]-2-methoxybenzamide
CID 110612673
N-[2-(2-methoxyethoxy)ethyl]-5-(methoxymethyl)furan-2-carboxamide
CID 78874120

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethylcarbamoyl]-4-(methoxymethyl)phenoxy]-4,6-dihydroxyhexanoic acid?
The IUPAC name of 2-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethylcarbamoyl]-4-(methoxymethyl)phenoxy]-4,6-dihydroxyhexanoic acid (CID 178003316) is 2-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethylcarbamoyl]-4-(methoxymethyl)phenoxy]-4,6-dihydroxyhexanoic acid.
What is the SMILES notation for 2-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethylcarbamoyl]-4-(methoxymethyl)phenoxy]-4,6-dihydroxyhexanoic acid?
The canonical SMILES for 2-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethylcarbamoyl]-4-(methoxymethyl)phenoxy]-4,6-dihydroxyhexanoic acid is COCc1ccc(OC(CC(O)CCO)C(=O)O)c(C(=O)NCCOCCOCCN(C)C)c1.
What is the InChIKey of 2-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethylcarbamoyl]-4-(methoxymethyl)phenoxy]-4,6-dihydroxyhexanoic acid?
The InChIKey is UJGXWHPXWBRZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O9/c1-25(2)8-11-33-13-12-32-10-7-24-22(28)19-14-17(16-31-3)4-5-20(19)34-21(23(29)30)15-18(27)6-9-26/h4-5,14,18,21,26-27H,6-13,15-16H2,1-3H3,(H,24,28)(H,29,30).
What are the key properties of 2-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethylcarbamoyl]-4-(methoxymethyl)phenoxy]-4,6-dihydroxyhexanoic acid?
2-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethylcarbamoyl]-4-(methoxymethyl)phenoxy]-4,6-dihydroxyhexanoic acid has a molecular weight of 486.56 g/mol, XLogP of 0.12, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethylcarbamoyl]-4-(methoxymethyl)phenoxy]-4,6-dihydroxyhexanoic acid is sourced from PubChem (CID 178003316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).