1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-5-ethoxybenzimidazole

C24H30N4O3 — CID 57264340

IUPAC1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-5-ethoxybenzimidazole
SMILESCCOc1ccc2c(c1)ncn2CCCN1CCN(c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C24H30N4O3/c1-2-29-20-5-6-22-21(17-20)25-18-28(22)9-3-8-26-10-12-27(13-11-26)19-4-7-23-24(16-19)31-15-14-30-23/h4-7,16-18H,2-3,8-15H2,1H3
InChIKeyAFSJVVHGATZHDY-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.42
Rot. Bonds7

About 1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-5-ethoxybenzimidazole

1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-5-ethoxybenzimidazole (PubChem CID 57264340) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-5-ethoxybenzimidazole.

Molecular Properties

Compound Name1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-5-ethoxybenzimidazole
PubChem CID57264340
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-5-ethoxybenzimidazole
SMILESCCOc1ccc2c(c1)ncn2CCCN1CCN(c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C24H30N4O3/c1-2-29-20-5-6-22-21(17-20)25-18-28(22)9-3-8-26-10-12-27(13-11-26)19-4-7-23-24(16-19)31-15-14-30-23/h4-7,16-18H,2-3,8-15H2,1H3
InChIKeyAFSJVVHGATZHDY-UHFFFAOYSA-N
XLogP3.42
TPSA51.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.42
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-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-5-ethoxybenzimidazole?
The IUPAC name of 1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-5-ethoxybenzimidazole (CID 57264340) is 1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-5-ethoxybenzimidazole.
What is the SMILES notation for 1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-5-ethoxybenzimidazole?
The canonical SMILES for 1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-5-ethoxybenzimidazole is CCOc1ccc2c(c1)ncn2CCCN1CCN(c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-5-ethoxybenzimidazole?
The InChIKey is AFSJVVHGATZHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-2-29-20-5-6-22-21(17-20)25-18-28(22)9-3-8-26-10-12-27(13-11-26)19-4-7-23-24(16-19)31-15-14-30-23/h4-7,16-18H,2-3,8-15H2,1H3.
What are the key properties of 1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-5-ethoxybenzimidazole?
1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-5-ethoxybenzimidazole has a molecular weight of 422.53 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-5-ethoxybenzimidazole is sourced from PubChem (CID 57264340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).