2-(dimethylamino)ethyl 1-methylazepane-2-carboxylate

C12H24N2O2 — CID 2848117

IUPAC2-(dimethylamino)ethyl 1-methylazepane-2-carboxylate
SMILESCN(C)CCOC(=O)C1CCCCCN1C
InChIInChI=1S/C12H24N2O2/c1-13(2)9-10-16-12(15)11-7-5-4-6-8-14(11)3/h11H,4-10H2,1-3H3
InChIKeyIGPUKTVSNYXGAR-UHFFFAOYSA-N
MW228.34 g/mol
LogP0.97
Rot. Bonds4

About 2-(dimethylamino)ethyl 1-methylazepane-2-carboxylate

2-(dimethylamino)ethyl 1-methylazepane-2-carboxylate (PubChem CID 2848117) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 1-methylazepane-2-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 1-methylazepane-2-carboxylate
PubChem CID2848117
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name2-(dimethylamino)ethyl 1-methylazepane-2-carboxylate
SMILESCN(C)CCOC(=O)C1CCCCCN1C
InChIInChI=1S/C12H24N2O2/c1-13(2)9-10-16-12(15)11-7-5-4-6-8-14(11)3/h11H,4-10H2,1-3H3
InChIKeyIGPUKTVSNYXGAR-UHFFFAOYSA-N
XLogP0.97
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 1-methylazepane-2-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl 1-methylazepane-2-carboxylate (CID 2848117) is 2-(dimethylamino)ethyl 1-methylazepane-2-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl 1-methylazepane-2-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl 1-methylazepane-2-carboxylate is CN(C)CCOC(=O)C1CCCCCN1C.
What is the InChIKey of 2-(dimethylamino)ethyl 1-methylazepane-2-carboxylate?
The InChIKey is IGPUKTVSNYXGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-13(2)9-10-16-12(15)11-7-5-4-6-8-14(11)3/h11H,4-10H2,1-3H3.
What are the key properties of 2-(dimethylamino)ethyl 1-methylazepane-2-carboxylate?
2-(dimethylamino)ethyl 1-methylazepane-2-carboxylate has a molecular weight of 228.34 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 1-methylazepane-2-carboxylate is sourced from PubChem (CID 2848117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).