N-benzyl-4-[2-(4,5-diphenyl-1H-imidazol-2-yl)-5-methyl-1,3-dioxan-5-yl]-N-methylbutan-1-amine

C32H37N3O2 — CID 10720054

IUPACN-benzyl-4-[2-(4,5-diphenyl-1H-imidazol-2-yl)-5-methyl-1,3-dioxan-5-yl]-N-methylbutan-1-amine
SMILESCN(CCCCC1(C)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1)Cc1ccccc1
InChIInChI=1S/C32H37N3O2/c1-32(20-12-13-21-35(2)22-25-14-6-3-7-15-25)23-36-31(37-24-32)30-33-28(26-16-8-4-9-17-26)29(34-30)27-18-10-5-11-19-27/h3-11,14-19,31H,12-13,20-24H2,1-2H3,(H,33,34)
InChIKeyVQEXYVXDVNKUNJ-UHFFFAOYSA-N
MW495.67 g/mol
LogP7.10
Rot. Bonds10

About N-benzyl-4-[2-(4,5-diphenyl-1H-imidazol-2-yl)-5-methyl-1,3-dioxan-5-yl]-N-methylbutan-1-amine

N-benzyl-4-[2-(4,5-diphenyl-1H-imidazol-2-yl)-5-methyl-1,3-dioxan-5-yl]-N-methylbutan-1-amine (PubChem CID 10720054) has the molecular formula C32H37N3O2 and a molecular weight of 495.67 g/mol. Its IUPAC name is N-benzyl-4-[2-(4,5-diphenyl-1H-imidazol-2-yl)-5-methyl-1,3-dioxan-5-yl]-N-methylbutan-1-amine.

Molecular Properties

Compound NameN-benzyl-4-[2-(4,5-diphenyl-1H-imidazol-2-yl)-5-methyl-1,3-dioxan-5-yl]-N-methylbutan-1-amine
PubChem CID10720054
Molecular FormulaC32H37N3O2
Molecular Weight495.67 g/mol
Exact Mass495.29
IUPAC NameN-benzyl-4-[2-(4,5-diphenyl-1H-imidazol-2-yl)-5-methyl-1,3-dioxan-5-yl]-N-methylbutan-1-amine
SMILESCN(CCCCC1(C)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1)Cc1ccccc1
InChIInChI=1S/C32H37N3O2/c1-32(20-12-13-21-35(2)22-25-14-6-3-7-15-25)23-36-31(37-24-32)30-33-28(26-16-8-4-9-17-26)29(34-30)27-18-10-5-11-19-27/h3-11,14-19,31H,12-13,20-24H2,1-2H3,(H,33,34)
InChIKeyVQEXYVXDVNKUNJ-UHFFFAOYSA-N
XLogP7.10
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.67
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2-(4,5-diphenyl-1H-imidazol-2-yl)-5-methyl-1,3-dioxan-5-yl]-N-methylbutan-1-amine?
The IUPAC name of N-benzyl-4-[2-(4,5-diphenyl-1H-imidazol-2-yl)-5-methyl-1,3-dioxan-5-yl]-N-methylbutan-1-amine (CID 10720054) is N-benzyl-4-[2-(4,5-diphenyl-1H-imidazol-2-yl)-5-methyl-1,3-dioxan-5-yl]-N-methylbutan-1-amine.
What is the SMILES notation for N-benzyl-4-[2-(4,5-diphenyl-1H-imidazol-2-yl)-5-methyl-1,3-dioxan-5-yl]-N-methylbutan-1-amine?
The canonical SMILES for N-benzyl-4-[2-(4,5-diphenyl-1H-imidazol-2-yl)-5-methyl-1,3-dioxan-5-yl]-N-methylbutan-1-amine is CN(CCCCC1(C)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1)Cc1ccccc1.
What is the InChIKey of N-benzyl-4-[2-(4,5-diphenyl-1H-imidazol-2-yl)-5-methyl-1,3-dioxan-5-yl]-N-methylbutan-1-amine?
The InChIKey is VQEXYVXDVNKUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O2/c1-32(20-12-13-21-35(2)22-25-14-6-3-7-15-25)23-36-31(37-24-32)30-33-28(26-16-8-4-9-17-26)29(34-30)27-18-10-5-11-19-27/h3-11,14-19,31H,12-13,20-24H2,1-2H3,(H,33,34).
What are the key properties of N-benzyl-4-[2-(4,5-diphenyl-1H-imidazol-2-yl)-5-methyl-1,3-dioxan-5-yl]-N-methylbutan-1-amine?
N-benzyl-4-[2-(4,5-diphenyl-1H-imidazol-2-yl)-5-methyl-1,3-dioxan-5-yl]-N-methylbutan-1-amine has a molecular weight of 495.67 g/mol, XLogP of 7.10, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[2-(4,5-diphenyl-1H-imidazol-2-yl)-5-methyl-1,3-dioxan-5-yl]-N-methylbutan-1-amine is sourced from PubChem (CID 10720054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).