1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazol-5-amine

C23H29N5O2 — CID 19797318

IUPAC1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazol-5-amine
SMILESNc1ccc2c(c1)ncn2CCCCN1CCN(c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C23H29N5O2/c24-18-3-5-21-20(15-18)25-17-28(21)8-2-1-7-26-9-11-27(12-10-26)19-4-6-22-23(16-19)30-14-13-29-22/h3-6,15-17H,1-2,7-14,24H2
InChIKeyOOQILZBNEZRXFK-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.99
Rot. Bonds6

About 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazol-5-amine

1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazol-5-amine (PubChem CID 19797318) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazol-5-amine.

Molecular Properties

Compound Name1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazol-5-amine
PubChem CID19797318
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazol-5-amine
SMILESNc1ccc2c(c1)ncn2CCCCN1CCN(c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C23H29N5O2/c24-18-3-5-21-20(15-18)25-17-28(21)8-2-1-7-26-9-11-27(12-10-26)19-4-6-22-23(16-19)30-14-13-29-22/h3-6,15-17H,1-2,7-14,24H2
InChIKeyOOQILZBNEZRXFK-UHFFFAOYSA-N
XLogP2.99
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazol-5-amine?
The IUPAC name of 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazol-5-amine (CID 19797318) is 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazol-5-amine.
What is the SMILES notation for 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazol-5-amine?
The canonical SMILES for 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazol-5-amine is Nc1ccc2c(c1)ncn2CCCCN1CCN(c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazol-5-amine?
The InChIKey is OOQILZBNEZRXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c24-18-3-5-21-20(15-18)25-17-28(21)8-2-1-7-26-9-11-27(12-10-26)19-4-6-22-23(16-19)30-14-13-29-22/h3-6,15-17H,1-2,7-14,24H2.
What are the key properties of 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazol-5-amine?
1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazol-5-amine has a molecular weight of 407.52 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazol-5-amine is sourced from PubChem (CID 19797318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).