[1-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-6-yl] N-ethylcarbamate

C22H40N4O4 — CID 170982029

IUPAC[1-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-6-yl] N-ethylcarbamate
SMILESCCNC(=O)OC1CCCc2c(nnn2CCOC(C)(C)CCOC(C)(C)C)CC1
InChIInChI=1S/C22H40N4O4/c1-7-23-20(27)30-17-9-8-10-19-18(12-11-17)24-25-26(19)14-16-29-22(5,6)13-15-28-21(2,3)4/h17H,7-16H2,1-6H3,(H,23,27)
InChIKeyBBPVGUMHFVIJGN-UHFFFAOYSA-N
MW424.59 g/mol
LogP3.66
Rot. Bonds9

About [1-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-6-yl] N-ethylcarbamate

[1-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-6-yl] N-ethylcarbamate (PubChem CID 170982029) has the molecular formula C22H40N4O4 and a molecular weight of 424.59 g/mol. Its IUPAC name is [1-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-6-yl] N-ethylcarbamate.

Molecular Properties

Compound Name[1-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-6-yl] N-ethylcarbamate
PubChem CID170982029
Molecular FormulaC22H40N4O4
Molecular Weight424.59 g/mol
Exact Mass424.30
IUPAC Name[1-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-6-yl] N-ethylcarbamate
SMILESCCNC(=O)OC1CCCc2c(nnn2CCOC(C)(C)CCOC(C)(C)C)CC1
InChIInChI=1S/C22H40N4O4/c1-7-23-20(27)30-17-9-8-10-19-18(12-11-17)24-25-26(19)14-16-29-22(5,6)13-15-28-21(2,3)4/h17H,7-16H2,1-6H3,(H,23,27)
InChIKeyBBPVGUMHFVIJGN-UHFFFAOYSA-N
XLogP3.66
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-6-yl] N-ethylcarbamate?
The IUPAC name of [1-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-6-yl] N-ethylcarbamate (CID 170982029) is [1-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-6-yl] N-ethylcarbamate.
What is the SMILES notation for [1-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-6-yl] N-ethylcarbamate?
The canonical SMILES for [1-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-6-yl] N-ethylcarbamate is CCNC(=O)OC1CCCc2c(nnn2CCOC(C)(C)CCOC(C)(C)C)CC1.
What is the InChIKey of [1-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-6-yl] N-ethylcarbamate?
The InChIKey is BBPVGUMHFVIJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O4/c1-7-23-20(27)30-17-9-8-10-19-18(12-11-17)24-25-26(19)14-16-29-22(5,6)13-15-28-21(2,3)4/h17H,7-16H2,1-6H3,(H,23,27).
What are the key properties of [1-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-6-yl] N-ethylcarbamate?
[1-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-6-yl] N-ethylcarbamate has a molecular weight of 424.59 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-6-yl] N-ethylcarbamate is sourced from PubChem (CID 170982029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).