6-[1-[4-(1,3-dioxan-5-yloxy)phenyl]pyrrolidin-2-yl]-1H-benzimidazole

C21H23N3O3 — CID 123583604

IUPAC6-[1-[4-(1,3-dioxan-5-yloxy)phenyl]pyrrolidin-2-yl]-1H-benzimidazole
SMILESc1nc2ccc(C3CCCN3c3ccc(OC4COCOC4)cc3)cc2[nH]1
InChIInChI=1S/C21H23N3O3/c1-2-21(15-3-8-19-20(10-15)23-13-22-19)24(9-1)16-4-6-17(7-5-16)27-18-11-25-14-26-12-18/h3-8,10,13,18,21H,1-2,9,11-12,14H2,(H,22,23)
InChIKeyUOJIDAYNHCJYFY-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.66
Rot. Bonds4

About 6-[1-[4-(1,3-dioxan-5-yloxy)phenyl]pyrrolidin-2-yl]-1H-benzimidazole

6-[1-[4-(1,3-dioxan-5-yloxy)phenyl]pyrrolidin-2-yl]-1H-benzimidazole (PubChem CID 123583604) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 6-[1-[4-(1,3-dioxan-5-yloxy)phenyl]pyrrolidin-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name6-[1-[4-(1,3-dioxan-5-yloxy)phenyl]pyrrolidin-2-yl]-1H-benzimidazole
PubChem CID123583604
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name6-[1-[4-(1,3-dioxan-5-yloxy)phenyl]pyrrolidin-2-yl]-1H-benzimidazole
SMILESc1nc2ccc(C3CCCN3c3ccc(OC4COCOC4)cc3)cc2[nH]1
InChIInChI=1S/C21H23N3O3/c1-2-21(15-3-8-19-20(10-15)23-13-22-19)24(9-1)16-4-6-17(7-5-16)27-18-11-25-14-26-12-18/h3-8,10,13,18,21H,1-2,9,11-12,14H2,(H,22,23)
InChIKeyUOJIDAYNHCJYFY-UHFFFAOYSA-N
XLogP3.66
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-[2-(4-chlorophenyl)pyrrolidin-1-yl]-1H-benzimidazole
CID 51030311
6-[1-(2,3,5,6-tetrafluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole
CID 123606424
2-(3H-benzimidazol-5-yl)-1-pyrimidin-2-ylpiperidin-3-ol
CID 90027524
6-(1-methylpiperidin-4-yl)oxy-1H-benzimidazole
CID 141109073
6-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
CID 96670413
6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole
CID 22567344
3-(3H-benzimidazol-5-yl)-4-[4-(2-piperazin-1-ylethoxy)phenyl]-1,3-oxazolidin-2-one
CID 67117327
3-(3H-benzimidazol-5-yl)-4-[4-(4-hydroxycyclohexyl)phenyl]-1,3-oxazolidin-2-one
CID 58229114
3-(3H-benzimidazol-5-yl)-4-(4-chlorophenyl)-1,3-oxazolidin-2-one
CID 67036274
6-(1-phenylpyrrolidin-2-yl)quinoline
CID 138973287
3-(3H-benzimidazol-5-yl)-4-(3-piperidin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 67036307
6-[1-[(3-methylphenyl)methyl]piperidin-2-yl]-1H-benzimidazole
CID 151217647

Frequently Asked Questions

What is the IUPAC name of 6-[1-[4-(1,3-dioxan-5-yloxy)phenyl]pyrrolidin-2-yl]-1H-benzimidazole?
The IUPAC name of 6-[1-[4-(1,3-dioxan-5-yloxy)phenyl]pyrrolidin-2-yl]-1H-benzimidazole (CID 123583604) is 6-[1-[4-(1,3-dioxan-5-yloxy)phenyl]pyrrolidin-2-yl]-1H-benzimidazole.
What is the SMILES notation for 6-[1-[4-(1,3-dioxan-5-yloxy)phenyl]pyrrolidin-2-yl]-1H-benzimidazole?
The canonical SMILES for 6-[1-[4-(1,3-dioxan-5-yloxy)phenyl]pyrrolidin-2-yl]-1H-benzimidazole is c1nc2ccc(C3CCCN3c3ccc(OC4COCOC4)cc3)cc2[nH]1.
What is the InChIKey of 6-[1-[4-(1,3-dioxan-5-yloxy)phenyl]pyrrolidin-2-yl]-1H-benzimidazole?
The InChIKey is UOJIDAYNHCJYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-2-21(15-3-8-19-20(10-15)23-13-22-19)24(9-1)16-4-6-17(7-5-16)27-18-11-25-14-26-12-18/h3-8,10,13,18,21H,1-2,9,11-12,14H2,(H,22,23).
What are the key properties of 6-[1-[4-(1,3-dioxan-5-yloxy)phenyl]pyrrolidin-2-yl]-1H-benzimidazole?
6-[1-[4-(1,3-dioxan-5-yloxy)phenyl]pyrrolidin-2-yl]-1H-benzimidazole has a molecular weight of 365.43 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[4-(1,3-dioxan-5-yloxy)phenyl]pyrrolidin-2-yl]-1H-benzimidazole is sourced from PubChem (CID 123583604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).