(9-ethyl-1-methyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl) N-hexylcarbamate

C21H32N2O2 — CID 3074344

IUPAC(9-ethyl-1-methyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl) N-hexylcarbamate
SMILESCCCCCCNC(=O)Oc1ccc2c(c1)C1(C)CCN(CC)C2C1
InChIInChI=1S/C21H32N2O2/c1-4-6-7-8-12-22-20(24)25-16-9-10-17-18(14-16)21(3)11-13-23(5-2)19(17)15-21/h9-10,14,19H,4-8,11-13,15H2,1-3H3,(H,22,24)
InChIKeyKLEWHGJJTJIPNR-UHFFFAOYSA-N
MW344.50 g/mol
LogP4.78
Rot. Bonds7

About (9-ethyl-1-methyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl) N-hexylcarbamate

(9-ethyl-1-methyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl) N-hexylcarbamate (PubChem CID 3074344) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is (9-ethyl-1-methyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl) N-hexylcarbamate.

Molecular Properties

Compound Name(9-ethyl-1-methyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl) N-hexylcarbamate
PubChem CID3074344
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name(9-ethyl-1-methyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl) N-hexylcarbamate
SMILESCCCCCCNC(=O)Oc1ccc2c(c1)C1(C)CCN(CC)C2C1
InChIInChI=1S/C21H32N2O2/c1-4-6-7-8-12-22-20(24)25-16-9-10-17-18(14-16)21(3)11-13-23(5-2)19(17)15-21/h9-10,14,19H,4-8,11-13,15H2,1-3H3,(H,22,24)
InChIKeyKLEWHGJJTJIPNR-UHFFFAOYSA-N
XLogP4.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (9-ethyl-1-methyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl) N-hexylcarbamate?
The IUPAC name of (9-ethyl-1-methyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl) N-hexylcarbamate (CID 3074344) is (9-ethyl-1-methyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl) N-hexylcarbamate.
What is the SMILES notation for (9-ethyl-1-methyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl) N-hexylcarbamate?
The canonical SMILES for (9-ethyl-1-methyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl) N-hexylcarbamate is CCCCCCNC(=O)Oc1ccc2c(c1)C1(C)CCN(CC)C2C1.
What is the InChIKey of (9-ethyl-1-methyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl) N-hexylcarbamate?
The InChIKey is KLEWHGJJTJIPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-4-6-7-8-12-22-20(24)25-16-9-10-17-18(14-16)21(3)11-13-23(5-2)19(17)15-21/h9-10,14,19H,4-8,11-13,15H2,1-3H3,(H,22,24).
What are the key properties of (9-ethyl-1-methyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl) N-hexylcarbamate?
(9-ethyl-1-methyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl) N-hexylcarbamate has a molecular weight of 344.50 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9-ethyl-1-methyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl) N-hexylcarbamate is sourced from PubChem (CID 3074344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).