1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]ethyl]benzimidazole-5-carbonitrile

C22H23N5O2 — CID 57176462

IUPAC1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]ethyl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)ncn2CCN1CCN(c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C22H23N5O2/c23-15-17-1-3-20-19(13-17)24-16-27(20)10-7-25-5-8-26(9-6-25)18-2-4-21-22(14-18)29-12-11-28-21/h1-4,13-14,16H,5-12H2
InChIKeyVUXJBYFOTIRWPS-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.50
Rot. Bonds4

About 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]ethyl]benzimidazole-5-carbonitrile

1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]ethyl]benzimidazole-5-carbonitrile (PubChem CID 57176462) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]ethyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]ethyl]benzimidazole-5-carbonitrile
PubChem CID57176462
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]ethyl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)ncn2CCN1CCN(c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C22H23N5O2/c23-15-17-1-3-20-19(13-17)24-16-27(20)10-7-25-5-8-26(9-6-25)18-2-4-21-22(14-18)29-12-11-28-21/h1-4,13-14,16H,5-12H2
InChIKeyVUXJBYFOTIRWPS-UHFFFAOYSA-N
XLogP2.50
TPSA66.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]ethyl]benzimidazole-5-carbonitrile?
The IUPAC name of 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]ethyl]benzimidazole-5-carbonitrile (CID 57176462) is 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]ethyl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]ethyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]ethyl]benzimidazole-5-carbonitrile is N#Cc1ccc2c(c1)ncn2CCN1CCN(c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]ethyl]benzimidazole-5-carbonitrile?
The InChIKey is VUXJBYFOTIRWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c23-15-17-1-3-20-19(13-17)24-16-27(20)10-7-25-5-8-26(9-6-25)18-2-4-21-22(14-18)29-12-11-28-21/h1-4,13-14,16H,5-12H2.
What are the key properties of 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]ethyl]benzimidazole-5-carbonitrile?
1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]ethyl]benzimidazole-5-carbonitrile has a molecular weight of 389.46 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]ethyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 57176462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).