2,2-bis[3-(2-ethylimidazol-1-yl)propanoyloxymethyl]butyl 3-(2-ethylimidazol-1-yl)propanoate

C30H44N6O6 — CID 168787285

IUPAC2,2-bis[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/C30H44N6O6/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/h12-14,18-20H,5-11,15-17,21-23H2,1-4H3
InChIKeyXCMQPEFHOMQMHX-UHFFFAOYSA-N
MW584.72 g/mol
LogP3.56
Rot. Bonds19

About 2,2-bis[3-(2-ethylimidazol-1-yl)propanoyloxymethyl]butyl 3-(2-ethylimidazol-1-yl)propanoate

2,2-bis[3-(2-ethylimidazol-1-yl)propanoyloxymethyl]butyl 3-(2-ethylimidazol-1-yl)propanoate (PubChem CID 168787285) has the molecular formula C30H44N6O6 and a molecular weight of 584.72 g/mol. Its IUPAC name is 2,2-bis[3-(2-ethylimidazol-1-yl)propanoyloxymethyl]butyl 3-(2-ethylimidazol-1-yl)propanoate.

Molecular Properties

Compound Name2,2-bis[3-(2-ethylimidazol-1-yl)propanoyloxymethyl]butyl 3-(2-ethylimidazol-1-yl)propanoate
PubChem CID168787285
Molecular FormulaC30H44N6O6
Molecular Weight584.72 g/mol
Exact Mass584.33
IUPAC Name2,2-bis[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/C30H44N6O6/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/h12-14,18-20H,5-11,15-17,21-23H2,1-4H3
InChIKeyXCMQPEFHOMQMHX-UHFFFAOYSA-N
XLogP3.56
TPSA132.36 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[2-(formyloxymethyl)-2-(methoxymethyl)butyl] 3-(2-ethylimidazol-1-yl)propanoate
CID 170033752
[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
3-(2-ethylimidazol-1-yl)propanoic acid
CID 579344
3-(2-ethylimidazol-1-yl)-1-phenylpropan-1-one
CID 116691859
2-ethyl-1-[6-(2-ethylimidazol-1-yl)hexyl]imidazole
CID 132598751
4-(2-ethylimidazol-1-yl)-2,2-dimethylbutanoic acid
CID 65248356
5-(2-ethylimidazol-1-yl)-N'-hydroxypentanimidamide
CID 109374642
methyl 2-(ethylamino)-4-(2-ethylimidazol-1-yl)butanoate
CID 55143375
N-(4-aminophenyl)-4-(2-ethylimidazol-1-yl)butanamide
CID 61402347
(2R)-2-[3-(2-ethylimidazol-1-yl)propanoylamino]butanoic acid
CID 126445443
N-(3-amino-4-fluorophenyl)-3-(2-ethylimidazol-1-yl)propanamide
CID 61402367
ethane;2-ethyl-1-(2-methoxyethyl)imidazole
CID 164585283

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[3-(2-ethylimidazol-1-yl)propanoyloxymethyl]butyl 3-(2-ethylimidazol-1-yl)propanoate?
The IUPAC name of 2,2-bis[3-(2-ethylimidazol-1-yl)propanoyloxymethyl]butyl 3-(2-ethylimidazol-1-yl)propanoate (CID 168787285) is 2,2-bis[3-(2-ethylimidazol-1-yl)propanoyloxymethyl]butyl 3-(2-ethylimidazol-1-yl)propanoate.
What is the SMILES notation for 2,2-bis[3-(2-ethylimidazol-1-yl)propanoyloxymethyl]butyl 3-(2-ethylimidazol-1-yl)propanoate?
The canonical SMILES for 2,2-bis[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 2,2-bis[3-(2-ethylimidazol-1-yl)propanoyloxymethyl]butyl 3-(2-ethylimidazol-1-yl)propanoate?
The InChIKey is XCMQPEFHOMQMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N6O6/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/h12-14,18-20H,5-11,15-17,21-23H2,1-4H3.
What are the key properties of 2,2-bis[3-(2-ethylimidazol-1-yl)propanoyloxymethyl]butyl 3-(2-ethylimidazol-1-yl)propanoate?
2,2-bis[3-(2-ethylimidazol-1-yl)propanoyloxymethyl]butyl 3-(2-ethylimidazol-1-yl)propanoate has a molecular weight of 584.72 g/mol, XLogP of 3.56, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[3-(2-ethylimidazol-1-yl)propanoyloxymethyl]butyl 3-(2-ethylimidazol-1-yl)propanoate is sourced from PubChem (CID 168787285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).