2-(dimethylamino)ethyl 3,5,7-trimethyladamantane-1-carboxylate

C18H31NO2 — CID 2836026

IUPAC2-(dimethylamino)ethyl 3,5,7-trimethyladamantane-1-carboxylate
SMILESCN(C)CCOC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C18H31NO2/c1-15-8-16(2)10-17(3,9-15)13-18(11-15,12-16)14(20)21-7-6-19(4)5/h6-13H2,1-5H3
InChIKeyAAPUMBJRCFDXLG-UHFFFAOYSA-N
MW293.45 g/mol
LogP3.48
Rot. Bonds4

About 2-(dimethylamino)ethyl 3,5,7-trimethyladamantane-1-carboxylate

2-(dimethylamino)ethyl 3,5,7-trimethyladamantane-1-carboxylate (PubChem CID 2836026) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 3,5,7-trimethyladamantane-1-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 3,5,7-trimethyladamantane-1-carboxylate
PubChem CID2836026
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name2-(dimethylamino)ethyl 3,5,7-trimethyladamantane-1-carboxylate
SMILESCN(C)CCOC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C18H31NO2/c1-15-8-16(2)10-17(3,9-15)13-18(11-15,12-16)14(20)21-7-6-19(4)5/h6-13H2,1-5H3
InChIKeyAAPUMBJRCFDXLG-UHFFFAOYSA-N
XLogP3.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 3,5,7-trimethyladamantane-1-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl 3,5,7-trimethyladamantane-1-carboxylate (CID 2836026) is 2-(dimethylamino)ethyl 3,5,7-trimethyladamantane-1-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl 3,5,7-trimethyladamantane-1-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl 3,5,7-trimethyladamantane-1-carboxylate is CN(C)CCOC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of 2-(dimethylamino)ethyl 3,5,7-trimethyladamantane-1-carboxylate?
The InChIKey is AAPUMBJRCFDXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-15-8-16(2)10-17(3,9-15)13-18(11-15,12-16)14(20)21-7-6-19(4)5/h6-13H2,1-5H3.
What are the key properties of 2-(dimethylamino)ethyl 3,5,7-trimethyladamantane-1-carboxylate?
2-(dimethylamino)ethyl 3,5,7-trimethyladamantane-1-carboxylate has a molecular weight of 293.45 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 3,5,7-trimethyladamantane-1-carboxylate is sourced from PubChem (CID 2836026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).