5-[2-[4-[[5-butyl-3-tert-butyl-4-(dimethoxymethyl)-2H-imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole

C28H38N6O2 — CID 67871181

IUPAC5-[2-[4-[[5-butyl-3-tert-butyl-4-(dimethoxymethyl)-2H-imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCCC1=C(C(OC)OC)N(C(C)(C)C)CN1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H38N6O2/c1-7-8-13-24-25(27(35-5)36-6)34(28(2,3)4)19-33(24)18-20-14-16-21(17-15-20)22-11-9-10-12-23(22)26-29-31-32-30-26/h9-12,14-17,27H,7-8,13,18-19H2,1-6H3,(H,29,30,31,32)
InChIKeyVWPTVFCLOUIHLK-UHFFFAOYSA-N
MW490.65 g/mol
LogP5.43
Rot. Bonds10

About 5-[2-[4-[[5-butyl-3-tert-butyl-4-(dimethoxymethyl)-2H-imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole

5-[2-[4-[[5-butyl-3-tert-butyl-4-(dimethoxymethyl)-2H-imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 67871181) has the molecular formula C28H38N6O2 and a molecular weight of 490.65 g/mol. Its IUPAC name is 5-[2-[4-[[5-butyl-3-tert-butyl-4-(dimethoxymethyl)-2H-imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[4-[[5-butyl-3-tert-butyl-4-(dimethoxymethyl)-2H-imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
PubChem CID67871181
Molecular FormulaC28H38N6O2
Molecular Weight490.65 g/mol
Exact Mass490.31
IUPAC Name5-[2-[4-[[5-butyl-3-tert-butyl-4-(dimethoxymethyl)-2H-imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCCC1=C(C(OC)OC)N(C(C)(C)C)CN1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H38N6O2/c1-7-8-13-24-25(27(35-5)36-6)34(28(2,3)4)19-33(24)18-20-14-16-21(17-15-20)22-11-9-10-12-23(22)26-29-31-32-30-26/h9-12,14-17,27H,7-8,13,18-19H2,1-6H3,(H,29,30,31,32)
InChIKeyVWPTVFCLOUIHLK-UHFFFAOYSA-N
XLogP5.43
TPSA79.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-[2-[4-[[3-tert-butyl-4-(dimethoxymethyl)-5-propyl-2H-imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 67870599
5-[2-[4-[[4-(dimethoxymethyl)-3-ethyl-5-(3-methylbutyl)-2H-imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 67910520
[4-butyl-5-(difluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-yl]-cyclohexylmethanone
CID 67870087
1-[4-butyl-5-(fluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-yl]propan-1-one
CID 67910354
5-[2-[4-(dimethoxymethyl)phenyl]phenyl]-2H-tetrazole
CID 59263962
5-[2-[4-[(4-butyltriazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 14987334
5-[2-[4-[(5-butyl-3-methoxy-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903963
4-butyl-1-tert-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740479
5-[2-[4-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 46781136
1-butanoyl-4-butyl-5-(dimethoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741149
2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydropyrimidin-6-one
CID 67903184
5-(dimethoxymethyl)-1-ethyl-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740504

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[5-butyl-3-tert-butyl-4-(dimethoxymethyl)-2H-imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[4-[[5-butyl-3-tert-butyl-4-(dimethoxymethyl)-2H-imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole (CID 67871181) is 5-[2-[4-[[5-butyl-3-tert-butyl-4-(dimethoxymethyl)-2H-imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-[4-[[5-butyl-3-tert-butyl-4-(dimethoxymethyl)-2H-imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[4-[[5-butyl-3-tert-butyl-4-(dimethoxymethyl)-2H-imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole is CCCCC1=C(C(OC)OC)N(C(C)(C)C)CN1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-[2-[4-[[5-butyl-3-tert-butyl-4-(dimethoxymethyl)-2H-imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The InChIKey is VWPTVFCLOUIHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O2/c1-7-8-13-24-25(27(35-5)36-6)34(28(2,3)4)19-33(24)18-20-14-16-21(17-15-20)22-11-9-10-12-23(22)26-29-31-32-30-26/h9-12,14-17,27H,7-8,13,18-19H2,1-6H3,(H,29,30,31,32).
What are the key properties of 5-[2-[4-[[5-butyl-3-tert-butyl-4-(dimethoxymethyl)-2H-imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
5-[2-[4-[[5-butyl-3-tert-butyl-4-(dimethoxymethyl)-2H-imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 490.65 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[5-butyl-3-tert-butyl-4-(dimethoxymethyl)-2H-imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 67871181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).