methyl 4-[2-(dimethylamino)ethylamino]oxepane-4-carboxylate

C12H24N2O3 — CID 65079016

IUPACmethyl 4-[2-(dimethylamino)ethylamino]oxepane-4-carboxylate
SMILESCOC(=O)C1(NCCN(C)C)CCCOCC1
InChIInChI=1S/C12H24N2O3/c1-14(2)8-7-13-12(11(15)16-3)5-4-9-17-10-6-12/h13H,4-10H2,1-3H3
InChIKeyZTMGVVNSBFWTRW-UHFFFAOYSA-N
MW244.33 g/mol
LogP0.25
Rot. Bonds5

About methyl 4-[2-(dimethylamino)ethylamino]oxepane-4-carboxylate

methyl 4-[2-(dimethylamino)ethylamino]oxepane-4-carboxylate (PubChem CID 65079016) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is methyl 4-[2-(dimethylamino)ethylamino]oxepane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(dimethylamino)ethylamino]oxepane-4-carboxylate
PubChem CID65079016
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Namemethyl 4-[2-(dimethylamino)ethylamino]oxepane-4-carboxylate
SMILESCOC(=O)C1(NCCN(C)C)CCCOCC1
InChIInChI=1S/C12H24N2O3/c1-14(2)8-7-13-12(11(15)16-3)5-4-9-17-10-6-12/h13H,4-10H2,1-3H3
InChIKeyZTMGVVNSBFWTRW-UHFFFAOYSA-N
XLogP0.25
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(dimethylamino)ethylamino]oxepane-4-carboxylate?
The IUPAC name of methyl 4-[2-(dimethylamino)ethylamino]oxepane-4-carboxylate (CID 65079016) is methyl 4-[2-(dimethylamino)ethylamino]oxepane-4-carboxylate.
What is the SMILES notation for methyl 4-[2-(dimethylamino)ethylamino]oxepane-4-carboxylate?
The canonical SMILES for methyl 4-[2-(dimethylamino)ethylamino]oxepane-4-carboxylate is COC(=O)C1(NCCN(C)C)CCCOCC1.
What is the InChIKey of methyl 4-[2-(dimethylamino)ethylamino]oxepane-4-carboxylate?
The InChIKey is ZTMGVVNSBFWTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-14(2)8-7-13-12(11(15)16-3)5-4-9-17-10-6-12/h13H,4-10H2,1-3H3.
What are the key properties of methyl 4-[2-(dimethylamino)ethylamino]oxepane-4-carboxylate?
methyl 4-[2-(dimethylamino)ethylamino]oxepane-4-carboxylate has a molecular weight of 244.33 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(dimethylamino)ethylamino]oxepane-4-carboxylate is sourced from PubChem (CID 65079016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).