1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]benzimidazole

C26H33N3O2 — CID 59837497

IUPAC1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]benzimidazole
SMILESc1ccc2c(c1)ncn2CC1(c2ccc(OCCCN3CCCC3)cc2)CCOCC1
InChIInChI=1S/C26H33N3O2/c1-2-7-25-24(6-1)27-21-29(25)20-26(12-18-30-19-13-26)22-8-10-23(11-9-22)31-17-5-16-28-14-3-4-15-28/h1-2,6-11,21H,3-5,12-20H2
InChIKeyMWLUACSISNPOMY-UHFFFAOYSA-N
MW419.57 g/mol
LogP4.65
Rot. Bonds8

About 1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]benzimidazole

1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]benzimidazole (PubChem CID 59837497) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]benzimidazole.

Molecular Properties

Compound Name1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]benzimidazole
PubChem CID59837497
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]benzimidazole
SMILESc1ccc2c(c1)ncn2CC1(c2ccc(OCCCN3CCCC3)cc2)CCOCC1
InChIInChI=1S/C26H33N3O2/c1-2-7-25-24(6-1)27-21-29(25)20-26(12-18-30-19-13-26)22-8-10-23(11-9-22)31-17-5-16-28-14-3-4-15-28/h1-2,6-11,21H,3-5,12-20H2
InChIKeyMWLUACSISNPOMY-UHFFFAOYSA-N
XLogP4.65
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.65
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

4-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]morpholine
CID 11545550
1-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]benzimidazol-2-amine
CID 59837389
1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]piperazine
CID 59837542
[4-[4-(3-piperidin-1-ylpropoxy)phenyl]oxan-4-yl]methanamine
CID 11515488
4-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]-1,4-thiazinane 1-oxide
CID 59837402
N-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]ethanamine
CID 11653402
N-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]cyclopentanamine
CID 68577910
N-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]cyclohexanamine
CID 68576619
N-methyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-amine
CID 90860071
N,N,N'-trimethyl-N'-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]ethane-1,2-diamine
CID 68576692
ethyl 4-[[4-[4-[3-(azepan-1-yl)propoxy]phenyl]oxan-4-yl]methyl]piperazine-1-carboxylate
CID 143132641
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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]benzimidazole?
The IUPAC name of 1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]benzimidazole (CID 59837497) is 1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]benzimidazole.
What is the SMILES notation for 1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]benzimidazole?
The canonical SMILES for 1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]benzimidazole is c1ccc2c(c1)ncn2CC1(c2ccc(OCCCN3CCCC3)cc2)CCOCC1.
What is the InChIKey of 1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]benzimidazole?
The InChIKey is MWLUACSISNPOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-2-7-25-24(6-1)27-21-29(25)20-26(12-18-30-19-13-26)22-8-10-23(11-9-22)31-17-5-16-28-14-3-4-15-28/h1-2,6-11,21H,3-5,12-20H2.
What are the key properties of 1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]benzimidazole?
1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]benzimidazole has a molecular weight of 419.57 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]benzimidazole is sourced from PubChem (CID 59837497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).