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

C25H31N5O3 — CID 19797314

IUPACN-[1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazol-5-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)ncn2CCCCN1CCN(c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C25H31N5O3/c1-19(31)27-20-4-6-23-22(16-20)26-18-30(23)9-3-2-8-28-10-12-29(13-11-28)21-5-7-24-25(17-21)33-15-14-32-24/h4-7,16-18H,2-3,8-15H2,1H3,(H,27,31)
InChIKeyXRYMVOANGDDSQF-UHFFFAOYSA-N
MW449.56 g/mol
LogP3.37
Rot. Bonds7

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

N-[1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazol-5-yl]acetamide (PubChem CID 19797314) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is N-[1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazol-5-yl]acetamide
PubChem CID19797314
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC NameN-[1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazol-5-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)ncn2CCCCN1CCN(c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C25H31N5O3/c1-19(31)27-20-4-6-23-22(16-20)26-18-30(23)9-3-2-8-28-10-12-29(13-11-28)21-5-7-24-25(17-21)33-15-14-32-24/h4-7,16-18H,2-3,8-15H2,1H3,(H,27,31)
InChIKeyXRYMVOANGDDSQF-UHFFFAOYSA-N
XLogP3.37
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.37
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazol-5-yl]acetamide?
The IUPAC name of N-[1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazol-5-yl]acetamide (CID 19797314) is N-[1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazol-5-yl]acetamide.
What is the SMILES notation for N-[1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazol-5-yl]acetamide?
The canonical SMILES for N-[1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazol-5-yl]acetamide is CC(=O)Nc1ccc2c(c1)ncn2CCCCN1CCN(c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of N-[1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazol-5-yl]acetamide?
The InChIKey is XRYMVOANGDDSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-19(31)27-20-4-6-23-22(16-20)26-18-30(23)9-3-2-8-28-10-12-29(13-11-28)21-5-7-24-25(17-21)33-15-14-32-24/h4-7,16-18H,2-3,8-15H2,1H3,(H,27,31).
What are the key properties of N-[1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazol-5-yl]acetamide?
N-[1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazol-5-yl]acetamide has a molecular weight of 449.56 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazol-5-yl]acetamide is sourced from PubChem (CID 19797314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).