4-methyl-1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]imidazole;5-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]-1H-imidazole

C44H62N6O4 — CID 158694144

IUPAC4-methyl-1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]imidazole;5-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]-1H-imidazole
SMILESCc1cn(CC2(c3ccc(OCCCN4CCCC4)cc3)CCOCC2)cn1.c1ncc(C2(c3ccc(OCCCN4CCCC4)cc3)CCOCC2)[nH]1
InChIInChI=1S/C23H33N3O2.C21H29N3O2/c1-20-17-26(19-24-20)18-23(9-15-27-16-10-23)21-5-7-22(8-6-21)28-14-4-13-25-11-2-3-12-25;1-2-11-24(10-1)12-3-13-26-19-6-4-18(5-7-19)21(8-14-25-15-9-21)20-16-22-17-23-20/h5-8,17,19H,2-4,9-16,18H2,1H3;4-7,16-17H,1-3,8-15H2,(H,22,23)
InChIKeyIGSKBJQLSIQNIV-UHFFFAOYSA-N
MW739.02 g/mol
LogP7.18
Rot. Bonds15

About 4-methyl-1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]imidazole;5-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]-1H-imidazole

4-methyl-1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]imidazole;5-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]-1H-imidazole (PubChem CID 158694144) has the molecular formula C44H62N6O4 and a molecular weight of 739.02 g/mol. Its IUPAC name is 4-methyl-1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]imidazole;5-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]-1H-imidazole.

Molecular Properties

Compound Name4-methyl-1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]imidazole;5-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]-1H-imidazole
PubChem CID158694144
Molecular FormulaC44H62N6O4
Molecular Weight739.02 g/mol
Exact Mass738.48
IUPAC Name4-methyl-1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]imidazole;5-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]-1H-imidazole
SMILESCc1cn(CC2(c3ccc(OCCCN4CCCC4)cc3)CCOCC2)cn1.c1ncc(C2(c3ccc(OCCCN4CCCC4)cc3)CCOCC2)[nH]1
InChIInChI=1S/C23H33N3O2.C21H29N3O2/c1-20-17-26(19-24-20)18-23(9-15-27-16-10-23)21-5-7-22(8-6-21)28-14-4-13-25-11-2-3-12-25;1-2-11-24(10-1)12-3-13-26-19-6-4-18(5-7-19)21(8-14-25-15-9-21)20-16-22-17-23-20/h5-8,17,19H,2-4,9-16,18H2,1H3;4-7,16-17H,1-3,8-15H2,(H,22,23)
InChIKeyIGSKBJQLSIQNIV-UHFFFAOYSA-N
XLogP7.18
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.02
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 4-methyl-1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]imidazole;5-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]-1H-imidazole?
The IUPAC name of 4-methyl-1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]imidazole;5-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]-1H-imidazole (CID 158694144) is 4-methyl-1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]imidazole;5-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]-1H-imidazole.
What is the SMILES notation for 4-methyl-1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]imidazole;5-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]-1H-imidazole?
The canonical SMILES for 4-methyl-1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]imidazole;5-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]-1H-imidazole is Cc1cn(CC2(c3ccc(OCCCN4CCCC4)cc3)CCOCC2)cn1.c1ncc(C2(c3ccc(OCCCN4CCCC4)cc3)CCOCC2)[nH]1.
What is the InChIKey of 4-methyl-1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]imidazole;5-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]-1H-imidazole?
The InChIKey is IGSKBJQLSIQNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2.C21H29N3O2/c1-20-17-26(19-24-20)18-23(9-15-27-16-10-23)21-5-7-22(8-6-21)28-14-4-13-25-11-2-3-12-25;1-2-11-24(10-1)12-3-13-26-19-6-4-18(5-7-19)21(8-14-25-15-9-21)20-16-22-17-23-20/h5-8,17,19H,2-4,9-16,18H2,1H3;4-7,16-17H,1-3,8-15H2,(H,22,23).
What are the key properties of 4-methyl-1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]imidazole;5-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]-1H-imidazole?
4-methyl-1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]imidazole;5-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]-1H-imidazole has a molecular weight of 739.02 g/mol, XLogP of 7.18, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]imidazole;5-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]-1H-imidazole is sourced from PubChem (CID 158694144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).