1-(cyclopropylmethyl)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-pyridin-4-ylbenzimidazole

C24H21N3O2 — CID 46881968

IUPAC1-(cyclopropylmethyl)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-pyridin-4-ylbenzimidazole
SMILESc1ccc2c(c1)OCC(c1nc3ccc(-c4ccncc4)cc3n1CC1CC1)O2
InChIInChI=1S/C24H21N3O2/c1-2-4-22-21(3-1)28-15-23(29-22)24-26-19-8-7-18(17-9-11-25-12-10-17)13-20(19)27(24)14-16-5-6-16/h1-4,7-13,16,23H,5-6,14-15H2
InChIKeyNRUXJXXEIVCNEG-UHFFFAOYSA-N
MW383.45 g/mol
LogP5.02
Rot. Bonds4

About 1-(cyclopropylmethyl)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-pyridin-4-ylbenzimidazole

1-(cyclopropylmethyl)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-pyridin-4-ylbenzimidazole (PubChem CID 46881968) has the molecular formula C24H21N3O2 and a molecular weight of 383.45 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-pyridin-4-ylbenzimidazole.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-pyridin-4-ylbenzimidazole
PubChem CID46881968
Molecular FormulaC24H21N3O2
Molecular Weight383.45 g/mol
Exact Mass383.16
IUPAC Name1-(cyclopropylmethyl)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-pyridin-4-ylbenzimidazole
SMILESc1ccc2c(c1)OCC(c1nc3ccc(-c4ccncc4)cc3n1CC1CC1)O2
InChIInChI=1S/C24H21N3O2/c1-2-4-22-21(3-1)28-15-23(29-22)24-26-19-8-7-18(17-9-11-25-12-10-17)13-20(19)27(24)14-16-5-6-16/h1-4,7-13,16,23H,5-6,14-15H2
InChIKeyNRUXJXXEIVCNEG-UHFFFAOYSA-N
XLogP5.02
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-pyridin-4-ylbenzimidazole?
The IUPAC name of 1-(cyclopropylmethyl)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-pyridin-4-ylbenzimidazole (CID 46881968) is 1-(cyclopropylmethyl)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-pyridin-4-ylbenzimidazole.
What is the SMILES notation for 1-(cyclopropylmethyl)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-pyridin-4-ylbenzimidazole?
The canonical SMILES for 1-(cyclopropylmethyl)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-pyridin-4-ylbenzimidazole is c1ccc2c(c1)OCC(c1nc3ccc(-c4ccncc4)cc3n1CC1CC1)O2.
What is the InChIKey of 1-(cyclopropylmethyl)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-pyridin-4-ylbenzimidazole?
The InChIKey is NRUXJXXEIVCNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2/c1-2-4-22-21(3-1)28-15-23(29-22)24-26-19-8-7-18(17-9-11-25-12-10-17)13-20(19)27(24)14-16-5-6-16/h1-4,7-13,16,23H,5-6,14-15H2.
What are the key properties of 1-(cyclopropylmethyl)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-pyridin-4-ylbenzimidazole?
1-(cyclopropylmethyl)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-pyridin-4-ylbenzimidazole has a molecular weight of 383.45 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-pyridin-4-ylbenzimidazole is sourced from PubChem (CID 46881968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).