1-[[4-butan-2-yl-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole

C20H28N2O3 — CID 20547843

IUPAC1-[[4-butan-2-yl-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESCCC(C)C1COC(CCc2ccc(OC)cc2)(Cn2ccnc2)O1
InChIInChI=1S/C20H28N2O3/c1-4-16(2)19-13-24-20(25-19,14-22-12-11-21-15-22)10-9-17-5-7-18(23-3)8-6-17/h5-8,11-12,15-16,19H,4,9-10,13-14H2,1-3H3
InChIKeyGLIAEXXZGPTGET-UHFFFAOYSA-N
MW344.45 g/mol
LogP3.68
Rot. Bonds8

About 1-[[4-butan-2-yl-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole

1-[[4-butan-2-yl-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole (PubChem CID 20547843) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is 1-[[4-butan-2-yl-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[4-butan-2-yl-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
PubChem CID20547843
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name1-[[4-butan-2-yl-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESCCC(C)C1COC(CCc2ccc(OC)cc2)(Cn2ccnc2)O1
InChIInChI=1S/C20H28N2O3/c1-4-16(2)19-13-24-20(25-19,14-22-12-11-21-15-22)10-9-17-5-7-18(23-3)8-6-17/h5-8,11-12,15-16,19H,4,9-10,13-14H2,1-3H3
InChIKeyGLIAEXXZGPTGET-UHFFFAOYSA-N
XLogP3.68
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[2-(2-phenylethyl)-4-propan-2-yl-1,3-dioxolan-2-yl]methyl]imidazole
CID 20547790
1-[[2-[2-(4-methoxyphenyl)ethyl]-5,5-di(propan-2-yl)-1,3-dioxan-2-yl]methyl]imidazole
CID 20547920
1-[[4-[(4-chlorophenyl)methoxymethyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507999
1-[[2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507938
1-[[4-[(4-chlorophenyl)sulfanylmethyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507854
1-[[4-[[4-(4-chlorophenyl)phenoxy]methyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507834
4-[[(2R,4R)-2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methoxy]-3,5-dimethylaniline
CID 54082862
4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methylsulfonyl]aniline
CID 19813073
1-[[4-[(3-chlorophenyl)methoxymethyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508063
1-[[2-[2-(3-chlorophenyl)ethyl]-4-propan-2-yl-1,3-dioxolan-2-yl]methyl]imidazole
CID 20548031
1-[[(2R,4R)-4-methyl-2-(2-phenylethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 11962103
N-[4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]acetamide
CID 19813097

Frequently Asked Questions

What is the IUPAC name of 1-[[4-butan-2-yl-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The IUPAC name of 1-[[4-butan-2-yl-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole (CID 20547843) is 1-[[4-butan-2-yl-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[4-butan-2-yl-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[4-butan-2-yl-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole is CCC(C)C1COC(CCc2ccc(OC)cc2)(Cn2ccnc2)O1.
What is the InChIKey of 1-[[4-butan-2-yl-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The InChIKey is GLIAEXXZGPTGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-4-16(2)19-13-24-20(25-19,14-22-12-11-21-15-22)10-9-17-5-7-18(23-3)8-6-17/h5-8,11-12,15-16,19H,4,9-10,13-14H2,1-3H3.
What are the key properties of 1-[[4-butan-2-yl-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
1-[[4-butan-2-yl-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole has a molecular weight of 344.45 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-butan-2-yl-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole is sourced from PubChem (CID 20547843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).