methyl 2-[2-[2-(1-adamantyl)ethyl-pentylamino]-2-oxoethoxy]acetate

C22H37NO4 — CID 57481273

IUPACmethyl 2-[2-[2-(1-adamantyl)ethyl-pentylamino]-2-oxoethoxy]acetate
SMILESCCCCCN(CCC12CC3CC(CC(C3)C1)C2)C(=O)COCC(=O)OC
InChIInChI=1S/C22H37NO4/c1-3-4-5-7-23(20(24)15-27-16-21(25)26-2)8-6-22-12-17-9-18(13-22)11-19(10-17)14-22/h17-19H,3-16H2,1-2H3
InChIKeyGUBWPRKLOSREGY-UHFFFAOYSA-N
MW379.54 g/mol
LogP3.80
Rot. Bonds11

About methyl 2-[2-[2-(1-adamantyl)ethyl-pentylamino]-2-oxoethoxy]acetate

methyl 2-[2-[2-(1-adamantyl)ethyl-pentylamino]-2-oxoethoxy]acetate (PubChem CID 57481273) has the molecular formula C22H37NO4 and a molecular weight of 379.54 g/mol. Its IUPAC name is methyl 2-[2-[2-(1-adamantyl)ethyl-pentylamino]-2-oxoethoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(1-adamantyl)ethyl-pentylamino]-2-oxoethoxy]acetate
PubChem CID57481273
Molecular FormulaC22H37NO4
Molecular Weight379.54 g/mol
Exact Mass379.27
IUPAC Namemethyl 2-[2-[2-(1-adamantyl)ethyl-pentylamino]-2-oxoethoxy]acetate
SMILESCCCCCN(CCC12CC3CC(CC(C3)C1)C2)C(=O)COCC(=O)OC
InChIInChI=1S/C22H37NO4/c1-3-4-5-7-23(20(24)15-27-16-21(25)26-2)8-6-22-12-17-9-18(13-22)11-19(10-17)14-22/h17-19H,3-16H2,1-2H3
InChIKeyGUBWPRKLOSREGY-UHFFFAOYSA-N
XLogP3.80
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.54
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(1-adamantyl)ethyl-pentylamino]-2-oxoethoxy]acetate?
The IUPAC name of methyl 2-[2-[2-(1-adamantyl)ethyl-pentylamino]-2-oxoethoxy]acetate (CID 57481273) is methyl 2-[2-[2-(1-adamantyl)ethyl-pentylamino]-2-oxoethoxy]acetate.
What is the SMILES notation for methyl 2-[2-[2-(1-adamantyl)ethyl-pentylamino]-2-oxoethoxy]acetate?
The canonical SMILES for methyl 2-[2-[2-(1-adamantyl)ethyl-pentylamino]-2-oxoethoxy]acetate is CCCCCN(CCC12CC3CC(CC(C3)C1)C2)C(=O)COCC(=O)OC.
What is the InChIKey of methyl 2-[2-[2-(1-adamantyl)ethyl-pentylamino]-2-oxoethoxy]acetate?
The InChIKey is GUBWPRKLOSREGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO4/c1-3-4-5-7-23(20(24)15-27-16-21(25)26-2)8-6-22-12-17-9-18(13-22)11-19(10-17)14-22/h17-19H,3-16H2,1-2H3.
What are the key properties of methyl 2-[2-[2-(1-adamantyl)ethyl-pentylamino]-2-oxoethoxy]acetate?
methyl 2-[2-[2-(1-adamantyl)ethyl-pentylamino]-2-oxoethoxy]acetate has a molecular weight of 379.54 g/mol, XLogP of 3.80, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-(1-adamantyl)ethyl-pentylamino]-2-oxoethoxy]acetate is sourced from PubChem (CID 57481273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).