[2-[[3-(2-ethylimidazol-1-yl)-1-hydroxypropoxy]methyl]-2-[3-(2-ethylimidazol-1-yl)propanoyloxymethyl]butyl] 3-(2-ethylimidazol-1-yl)propanoate

C30H46N6O6 — CID 166864795

IUPAC[2-[[3-(2-ethylimidazol-1-yl)-1-hydroxypropoxy]methyl]-2-[3-(2-ethylimidazol-1-yl)propanoyloxymethyl]butyl] 3-(2-ethylimidazol-1-yl)propanoate
SMILESCCc1nccn1CCC(=O)OCC(CC)(COC(=O)CCn1ccnc1CC)COC(O)CCn1ccnc1CC
InChIInChI=1S/C30H46N6O6/c1-5-24-31-12-18-34(24)15-9-27(37)40-21-30(8-4,22-41-28(38)10-16-35-19-13-32-25(35)6-2)23-42-29(39)11-17-36-20-14-33-26(36)7-3/h12-14,18-20,27,37H,5-11,15-17,21-23H2,1-4H3
InChIKeyPVESXJLADCCMLR-UHFFFAOYSA-N
MW586.73 g/mol
LogP3.35
Rot. Bonds20

About [2-[[3-(2-ethylimidazol-1-yl)-1-hydroxypropoxy]methyl]-2-[3-(2-ethylimidazol-1-yl)propanoyloxymethyl]butyl] 3-(2-ethylimidazol-1-yl)propanoate

[2-[[3-(2-ethylimidazol-1-yl)-1-hydroxypropoxy]methyl]-2-[3-(2-ethylimidazol-1-yl)propanoyloxymethyl]butyl] 3-(2-ethylimidazol-1-yl)propanoate (PubChem CID 166864795) has the molecular formula C30H46N6O6 and a molecular weight of 586.73 g/mol. Its IUPAC name is [2-[[3-(2-ethylimidazol-1-yl)-1-hydroxypropoxy]methyl]-2-[3-(2-ethylimidazol-1-yl)propanoyloxymethyl]butyl] 3-(2-ethylimidazol-1-yl)propanoate.

Molecular Properties

Compound Name[2-[[3-(2-ethylimidazol-1-yl)-1-hydroxypropoxy]methyl]-2-[3-(2-ethylimidazol-1-yl)propanoyloxymethyl]butyl] 3-(2-ethylimidazol-1-yl)propanoate
PubChem CID166864795
Molecular FormulaC30H46N6O6
Molecular Weight586.73 g/mol
Exact Mass586.35
IUPAC Name[2-[[3-(2-ethylimidazol-1-yl)-1-hydroxypropoxy]methyl]-2-[3-(2-ethylimidazol-1-yl)propanoyloxymethyl]butyl] 3-(2-ethylimidazol-1-yl)propanoate
SMILESCCc1nccn1CCC(=O)OCC(CC)(COC(=O)CCn1ccnc1CC)COC(O)CCn1ccnc1CC
InChIInChI=1S/C30H46N6O6/c1-5-24-31-12-18-34(24)15-9-27(37)40-21-30(8-4,22-41-28(38)10-16-35-19-13-32-25(35)6-2)23-42-29(39)11-17-36-20-14-33-26(36)7-3/h12-14,18-20,27,37H,5-11,15-17,21-23H2,1-4H3
InChIKeyPVESXJLADCCMLR-UHFFFAOYSA-N
XLogP3.35
TPSA135.52 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.73
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2-bis[3-(2-ethylimidazol-1-yl)propanoyloxymethyl]butyl 3-(2-ethylimidazol-1-yl)propanoate
CID 168787285
[2-(formyloxymethyl)-2-(methoxymethyl)butyl] 3-(2-ethylimidazol-1-yl)propanoate
CID 170033752
3-(2-ethylimidazol-1-yl)propanoic acid
CID 579344
methyl 2-(ethylamino)-4-(2-ethylimidazol-1-yl)butanoate
CID 55143375
3-(2-ethylimidazol-1-yl)-1-phenylpropan-1-one
CID 116691859
2-ethyl-1-[6-(2-ethylimidazol-1-yl)hexyl]imidazole
CID 132598751
ethyl 2-(cyclopropylamino)-4-(2-ethylimidazol-1-yl)butanoate
CID 63040700
2,2-bis[(2-sulfanylacetyl)oxymethyl]butyl 2-sulfanylacetate;[2-[(1-hydroxy-3-sulfanylpropoxy)methyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate;[2-[(1-hydroxy-3-sulfanylpropoxy)methyl]-3-(3-sulfanylpropanoyloxy)-2-[[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]methyl]propyl] 3-sulfanylpropanoate;[2-[(1-hydroxy-3-sulfanylpropoxy)methyl]-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate;[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate;[3-(2-sulfanylacetyl)oxy-2-[[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propoxy]methyl]-2-[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate
CID 159284377
2-ethyl-1-(2-propan-2-yloxyethyl)imidazole
CID 63810193
4-(2-ethylimidazol-1-yl)-2,2-dimethylbutanoic acid
CID 65248356
(2R)-2-[3-(2-ethylimidazol-1-yl)propanoylamino]butanoic acid
CID 126445443
2-(ethylamino)-4-(2-ethylimidazol-1-yl)butan-1-ol
CID 64809680

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(2-ethylimidazol-1-yl)-1-hydroxypropoxy]methyl]-2-[3-(2-ethylimidazol-1-yl)propanoyloxymethyl]butyl] 3-(2-ethylimidazol-1-yl)propanoate?
The IUPAC name of [2-[[3-(2-ethylimidazol-1-yl)-1-hydroxypropoxy]methyl]-2-[3-(2-ethylimidazol-1-yl)propanoyloxymethyl]butyl] 3-(2-ethylimidazol-1-yl)propanoate (CID 166864795) is [2-[[3-(2-ethylimidazol-1-yl)-1-hydroxypropoxy]methyl]-2-[3-(2-ethylimidazol-1-yl)propanoyloxymethyl]butyl] 3-(2-ethylimidazol-1-yl)propanoate.
What is the SMILES notation for [2-[[3-(2-ethylimidazol-1-yl)-1-hydroxypropoxy]methyl]-2-[3-(2-ethylimidazol-1-yl)propanoyloxymethyl]butyl] 3-(2-ethylimidazol-1-yl)propanoate?
The canonical SMILES for [2-[[3-(2-ethylimidazol-1-yl)-1-hydroxypropoxy]methyl]-2-[3-(2-ethylimidazol-1-yl)propanoyloxymethyl]butyl] 3-(2-ethylimidazol-1-yl)propanoate is CCc1nccn1CCC(=O)OCC(CC)(COC(=O)CCn1ccnc1CC)COC(O)CCn1ccnc1CC.
What is the InChIKey of [2-[[3-(2-ethylimidazol-1-yl)-1-hydroxypropoxy]methyl]-2-[3-(2-ethylimidazol-1-yl)propanoyloxymethyl]butyl] 3-(2-ethylimidazol-1-yl)propanoate?
The InChIKey is PVESXJLADCCMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N6O6/c1-5-24-31-12-18-34(24)15-9-27(37)40-21-30(8-4,22-41-28(38)10-16-35-19-13-32-25(35)6-2)23-42-29(39)11-17-36-20-14-33-26(36)7-3/h12-14,18-20,27,37H,5-11,15-17,21-23H2,1-4H3.
What are the key properties of [2-[[3-(2-ethylimidazol-1-yl)-1-hydroxypropoxy]methyl]-2-[3-(2-ethylimidazol-1-yl)propanoyloxymethyl]butyl] 3-(2-ethylimidazol-1-yl)propanoate?
[2-[[3-(2-ethylimidazol-1-yl)-1-hydroxypropoxy]methyl]-2-[3-(2-ethylimidazol-1-yl)propanoyloxymethyl]butyl] 3-(2-ethylimidazol-1-yl)propanoate has a molecular weight of 586.73 g/mol, XLogP of 3.35, 20 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(2-ethylimidazol-1-yl)-1-hydroxypropoxy]methyl]-2-[3-(2-ethylimidazol-1-yl)propanoyloxymethyl]butyl] 3-(2-ethylimidazol-1-yl)propanoate is sourced from PubChem (CID 166864795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).