1-(1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]urea

C25H30N4O3 — CID 11633461

IUPAC1-(1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]urea
SMILESNC(=O)N(CCCCN1CCN(c2cccc3c2OCC3)CC1)c1cc2ccccc2o1
InChIInChI=1S/C25H30N4O3/c26-25(30)29(23-18-20-6-1-2-9-22(20)32-23)12-4-3-11-27-13-15-28(16-14-27)21-8-5-7-19-10-17-31-24(19)21/h1-2,5-9,18H,3-4,10-17H2,(H2,26,30)
InChIKeyIICHFOOBZIWCNN-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.86
Rot. Bonds7

About 1-(1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]urea

1-(1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]urea (PubChem CID 11633461) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]urea.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]urea
PubChem CID11633461
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name1-(1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]urea
SMILESNC(=O)N(CCCCN1CCN(c2cccc3c2OCC3)CC1)c1cc2ccccc2o1
InChIInChI=1S/C25H30N4O3/c26-25(30)29(23-18-20-6-1-2-9-22(20)32-23)12-4-3-11-27-13-15-28(16-14-27)21-8-5-7-19-10-17-31-24(19)21/h1-2,5-9,18H,3-4,10-17H2,(H2,26,30)
InChIKeyIICHFOOBZIWCNN-UHFFFAOYSA-N
XLogP3.86
TPSA75.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]urea?
The IUPAC name of 1-(1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]urea (CID 11633461) is 1-(1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]urea.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]urea?
The canonical SMILES for 1-(1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]urea is NC(=O)N(CCCCN1CCN(c2cccc3c2OCC3)CC1)c1cc2ccccc2o1.
What is the InChIKey of 1-(1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]urea?
The InChIKey is IICHFOOBZIWCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c26-25(30)29(23-18-20-6-1-2-9-22(20)32-23)12-4-3-11-27-13-15-28(16-14-27)21-8-5-7-19-10-17-31-24(19)21/h1-2,5-9,18H,3-4,10-17H2,(H2,26,30).
What are the key properties of 1-(1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]urea?
1-(1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]urea has a molecular weight of 434.54 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]urea is sourced from PubChem (CID 11633461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).