1-[2-[2-[(4-butoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxan-2-yl]ethyl]imidazole

C22H32N2O3 — CID 20548022

IUPAC1-[2-[2-[(4-butoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxan-2-yl]ethyl]imidazole
SMILESCCCCOc1ccc(CC2(CCn3ccnc3)OCC(C)(C)CO2)cc1
InChIInChI=1S/C22H32N2O3/c1-4-5-14-25-20-8-6-19(7-9-20)15-22(10-12-24-13-11-23-18-24)26-16-21(2,3)17-27-22/h6-9,11,13,18H,4-5,10,12,14-17H2,1-3H3
InChIKeyYXSXVMZQPGAWHV-UHFFFAOYSA-N
MW372.51 g/mol
LogP4.46
Rot. Bonds9

About 1-[2-[2-[(4-butoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxan-2-yl]ethyl]imidazole

1-[2-[2-[(4-butoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxan-2-yl]ethyl]imidazole (PubChem CID 20548022) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is 1-[2-[2-[(4-butoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxan-2-yl]ethyl]imidazole.

Molecular Properties

Compound Name1-[2-[2-[(4-butoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxan-2-yl]ethyl]imidazole
PubChem CID20548022
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name1-[2-[2-[(4-butoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxan-2-yl]ethyl]imidazole
SMILESCCCCOc1ccc(CC2(CCn3ccnc3)OCC(C)(C)CO2)cc1
InChIInChI=1S/C22H32N2O3/c1-4-5-14-25-20-8-6-19(7-9-20)15-22(10-12-24-13-11-23-18-24)26-16-21(2,3)17-27-22/h6-9,11,13,18H,4-5,10,12,14-17H2,1-3H3
InChIKeyYXSXVMZQPGAWHV-UHFFFAOYSA-N
XLogP4.46
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[5,5-dimethyl-2-[(4-methylphenyl)methyl]-1,3-dioxan-2-yl]ethyl]imidazole
CID 20548074
1-[2-[2-[(4-methoxyphenyl)methyl]-1,3-dioxan-2-yl]ethyl]imidazole
CID 20547846
1-[2-[2-[(4-bromophenyl)methyl]-5,5-diethyl-1,3-dioxan-2-yl]ethyl]imidazole
CID 20547488
1-[2-(4-ethylphenoxy)ethyl]imidazole
CID 867238
1-[2-[2-[(3-methoxyphenyl)methyl]-5,5-dipropyl-1,3-dioxan-2-yl]ethyl]imidazole
CID 20547884
1-[2-[2-[(4-methylphenyl)methyl]-1,3-dioxan-2-yl]ethyl]imidazole
CID 20547874
ethane;1-[2-(4-ethylphenoxy)ethyl]imidazole;propane
CID 164877712
1-[2-[2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]ethyl]imidazole
CID 20547705
1-[4-(3-imidazol-1-ylpropoxy)phenyl]propan-2-one
CID 115495270
1-[[5,5-dimethyl-2-(3-phenylpropyl)-1,3-dioxan-2-yl]methyl]imidazole
CID 20547857
1-[2-[2-[(3-methylphenyl)methyl]-1,3-dioxolan-2-yl]ethyl]imidazole
CID 20547788
1-[2-[2-[(4-tert-butylphenyl)methyl]-4-methyl-1,3-dioxolan-2-yl]ethyl]imidazole
CID 20547546

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(4-butoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxan-2-yl]ethyl]imidazole?
The IUPAC name of 1-[2-[2-[(4-butoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxan-2-yl]ethyl]imidazole (CID 20548022) is 1-[2-[2-[(4-butoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxan-2-yl]ethyl]imidazole.
What is the SMILES notation for 1-[2-[2-[(4-butoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxan-2-yl]ethyl]imidazole?
The canonical SMILES for 1-[2-[2-[(4-butoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxan-2-yl]ethyl]imidazole is CCCCOc1ccc(CC2(CCn3ccnc3)OCC(C)(C)CO2)cc1.
What is the InChIKey of 1-[2-[2-[(4-butoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxan-2-yl]ethyl]imidazole?
The InChIKey is YXSXVMZQPGAWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-4-5-14-25-20-8-6-19(7-9-20)15-22(10-12-24-13-11-23-18-24)26-16-21(2,3)17-27-22/h6-9,11,13,18H,4-5,10,12,14-17H2,1-3H3.
What are the key properties of 1-[2-[2-[(4-butoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxan-2-yl]ethyl]imidazole?
1-[2-[2-[(4-butoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxan-2-yl]ethyl]imidazole has a molecular weight of 372.51 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(4-butoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxan-2-yl]ethyl]imidazole is sourced from PubChem (CID 20548022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).