[2-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]-1-benzofuran-3-yl]urea

C26H32N4O3 — CID 69253173

IUPAC[2-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]-1-benzofuran-3-yl]urea
SMILESNC(=O)Nc1c(CCCCN2CCN(c3cccc4c3OCCC4)CC2)oc2ccccc12
InChIInChI=1S/C26H32N4O3/c27-26(31)28-24-20-9-1-2-11-22(20)33-23(24)12-3-4-13-29-14-16-30(17-15-29)21-10-5-7-19-8-6-18-32-25(19)21/h1-2,5,7,9-11H,3-4,6,8,12-18H2,(H3,27,28,31)
InChIKeyJKNBVWVDCLPRAU-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.39
Rot. Bonds7

About [2-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]-1-benzofuran-3-yl]urea

[2-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]-1-benzofuran-3-yl]urea (PubChem CID 69253173) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is [2-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]-1-benzofuran-3-yl]urea.

Molecular Properties

Compound Name[2-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]-1-benzofuran-3-yl]urea
PubChem CID69253173
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name[2-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]-1-benzofuran-3-yl]urea
SMILESNC(=O)Nc1c(CCCCN2CCN(c3cccc4c3OCCC4)CC2)oc2ccccc12
InChIInChI=1S/C26H32N4O3/c27-26(31)28-24-20-9-1-2-11-22(20)33-23(24)12-3-4-13-29-14-16-30(17-15-29)21-10-5-7-19-8-6-18-32-25(19)21/h1-2,5,7,9-11H,3-4,6,8,12-18H2,(H3,27,28,31)
InChIKeyJKNBVWVDCLPRAU-UHFFFAOYSA-N
XLogP4.39
TPSA83.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.39
H-Bond Donors ≤ 52
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 [2-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]-1-benzofuran-3-yl]urea?
The IUPAC name of [2-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]-1-benzofuran-3-yl]urea (CID 69253173) is [2-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]-1-benzofuran-3-yl]urea.
What is the SMILES notation for [2-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]-1-benzofuran-3-yl]urea?
The canonical SMILES for [2-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]-1-benzofuran-3-yl]urea is NC(=O)Nc1c(CCCCN2CCN(c3cccc4c3OCCC4)CC2)oc2ccccc12.
What is the InChIKey of [2-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]-1-benzofuran-3-yl]urea?
The InChIKey is JKNBVWVDCLPRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c27-26(31)28-24-20-9-1-2-11-22(20)33-23(24)12-3-4-13-29-14-16-30(17-15-29)21-10-5-7-19-8-6-18-32-25(19)21/h1-2,5,7,9-11H,3-4,6,8,12-18H2,(H3,27,28,31).
What are the key properties of [2-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]-1-benzofuran-3-yl]urea?
[2-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]-1-benzofuran-3-yl]urea has a molecular weight of 448.57 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]-1-benzofuran-3-yl]urea is sourced from PubChem (CID 69253173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).