2,8-dibutyl-4-(4-ethoxyphenyl)-6,6,7,7-tetramethyl-2,4,8-triazabicyclo[3.2.1]octan-3-one;hydrochloride

C25H42ClN3O2 — CID 21144606

IUPAC2,8-dibutyl-4-(4-ethoxyphenyl)-6,6,7,7-tetramethyl-2,4,8-triazabicyclo[3.2.1]octan-3-one;hydrochloride
SMILESCCCCN1C(=O)N(c2ccc(OCC)cc2)C2N(CCCC)C1C(C)(C)C2(C)C.Cl
InChIInChI=1S/C25H41N3O2.ClH/c1-8-11-17-26-21-24(4,5)25(6,7)22(26)28(23(29)27(21)18-12-9-2)19-13-15-20(16-14-19)30-10-3;/h13-16,21-22H,8-12,17-18H2,1-7H3;1H
InChIKeyFZKVRRCIKUPNMC-UHFFFAOYSA-N
MW452.08 g/mol
LogP6.37
Rot. Bonds9

About 2,8-dibutyl-4-(4-ethoxyphenyl)-6,6,7,7-tetramethyl-2,4,8-triazabicyclo[3.2.1]octan-3-one;hydrochloride

2,8-dibutyl-4-(4-ethoxyphenyl)-6,6,7,7-tetramethyl-2,4,8-triazabicyclo[3.2.1]octan-3-one;hydrochloride (PubChem CID 21144606) has the molecular formula C25H42ClN3O2 and a molecular weight of 452.08 g/mol. Its IUPAC name is 2,8-dibutyl-4-(4-ethoxyphenyl)-6,6,7,7-tetramethyl-2,4,8-triazabicyclo[3.2.1]octan-3-one;hydrochloride.

Molecular Properties

Compound Name2,8-dibutyl-4-(4-ethoxyphenyl)-6,6,7,7-tetramethyl-2,4,8-triazabicyclo[3.2.1]octan-3-one;hydrochloride
PubChem CID21144606
Molecular FormulaC25H42ClN3O2
Molecular Weight452.08 g/mol
Exact Mass451.30
IUPAC Name2,8-dibutyl-4-(4-ethoxyphenyl)-6,6,7,7-tetramethyl-2,4,8-triazabicyclo[3.2.1]octan-3-one;hydrochloride
SMILESCCCCN1C(=O)N(c2ccc(OCC)cc2)C2N(CCCC)C1C(C)(C)C2(C)C.Cl
InChIInChI=1S/C25H41N3O2.ClH/c1-8-11-17-26-21-24(4,5)25(6,7)22(26)28(23(29)27(21)18-12-9-2)19-13-15-20(16-14-19)30-10-3;/h13-16,21-22H,8-12,17-18H2,1-7H3;1H
InChIKeyFZKVRRCIKUPNMC-UHFFFAOYSA-N
XLogP6.37
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.08
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,8-dibutyl-4-(4-ethoxyphenyl)-6,6,7,7-tetramethyl-2,4,8-triazabicyclo[3.2.1]octan-3-one;hydrochloride with MolForge

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Related Compounds

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CID 8833557
3-(4-ethoxyphenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
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(3aR,6aR)-3-(4-ethoxyphenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 2231360
1-butyl-3-(4-ethoxyphenyl)-2H-imidazole;hydrobromide
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CID 70512552
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Frequently Asked Questions

What is the IUPAC name of 2,8-dibutyl-4-(4-ethoxyphenyl)-6,6,7,7-tetramethyl-2,4,8-triazabicyclo[3.2.1]octan-3-one;hydrochloride?
The IUPAC name of 2,8-dibutyl-4-(4-ethoxyphenyl)-6,6,7,7-tetramethyl-2,4,8-triazabicyclo[3.2.1]octan-3-one;hydrochloride (CID 21144606) is 2,8-dibutyl-4-(4-ethoxyphenyl)-6,6,7,7-tetramethyl-2,4,8-triazabicyclo[3.2.1]octan-3-one;hydrochloride.
What is the SMILES notation for 2,8-dibutyl-4-(4-ethoxyphenyl)-6,6,7,7-tetramethyl-2,4,8-triazabicyclo[3.2.1]octan-3-one;hydrochloride?
The canonical SMILES for 2,8-dibutyl-4-(4-ethoxyphenyl)-6,6,7,7-tetramethyl-2,4,8-triazabicyclo[3.2.1]octan-3-one;hydrochloride is CCCCN1C(=O)N(c2ccc(OCC)cc2)C2N(CCCC)C1C(C)(C)C2(C)C.Cl.
What is the InChIKey of 2,8-dibutyl-4-(4-ethoxyphenyl)-6,6,7,7-tetramethyl-2,4,8-triazabicyclo[3.2.1]octan-3-one;hydrochloride?
The InChIKey is FZKVRRCIKUPNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O2.ClH/c1-8-11-17-26-21-24(4,5)25(6,7)22(26)28(23(29)27(21)18-12-9-2)19-13-15-20(16-14-19)30-10-3;/h13-16,21-22H,8-12,17-18H2,1-7H3;1H.
What are the key properties of 2,8-dibutyl-4-(4-ethoxyphenyl)-6,6,7,7-tetramethyl-2,4,8-triazabicyclo[3.2.1]octan-3-one;hydrochloride?
2,8-dibutyl-4-(4-ethoxyphenyl)-6,6,7,7-tetramethyl-2,4,8-triazabicyclo[3.2.1]octan-3-one;hydrochloride has a molecular weight of 452.08 g/mol, XLogP of 6.37, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dibutyl-4-(4-ethoxyphenyl)-6,6,7,7-tetramethyl-2,4,8-triazabicyclo[3.2.1]octan-3-one;hydrochloride is sourced from PubChem (CID 21144606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).