1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]urea

C26H31BrN4O3 — CID 11663681

IUPAC1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]urea
SMILESNC(=O)N(CCCCN1CCN(c2cccc3c2OCCC3)CC1)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C26H31BrN4O3/c27-21-8-9-23-20(17-21)18-24(34-23)31(26(28)32)11-2-1-10-29-12-14-30(15-13-29)22-7-3-5-19-6-4-16-33-25(19)22/h3,5,7-9,17-18H,1-2,4,6,10-16H2,(H2,28,32)
InChIKeyIYXWOXSFRKKSQL-UHFFFAOYSA-N
MW527.46 g/mol
LogP5.01
Rot. Bonds7

About 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]urea

1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]urea (PubChem CID 11663681) has the molecular formula C26H31BrN4O3 and a molecular weight of 527.46 g/mol. Its IUPAC name is 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]urea.

Molecular Properties

Compound Name1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]urea
PubChem CID11663681
Molecular FormulaC26H31BrN4O3
Molecular Weight527.46 g/mol
Exact Mass526.16
IUPAC Name1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]urea
SMILESNC(=O)N(CCCCN1CCN(c2cccc3c2OCCC3)CC1)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C26H31BrN4O3/c27-21-8-9-23-20(17-21)18-24(34-23)31(26(28)32)11-2-1-10-29-12-14-30(15-13-29)22-7-3-5-19-6-4-16-33-25(19)22/h3,5,7-9,17-18H,1-2,4,6,10-16H2,(H2,28,32)
InChIKeyIYXWOXSFRKKSQL-UHFFFAOYSA-N
XLogP5.01
TPSA75.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.46
LogP ≤ 55.01
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-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]urea?
The IUPAC name of 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]urea (CID 11663681) is 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]urea.
What is the SMILES notation for 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]urea?
The canonical SMILES for 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]urea is NC(=O)N(CCCCN1CCN(c2cccc3c2OCCC3)CC1)c1cc2cc(Br)ccc2o1.
What is the InChIKey of 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]urea?
The InChIKey is IYXWOXSFRKKSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrN4O3/c27-21-8-9-23-20(17-21)18-24(34-23)31(26(28)32)11-2-1-10-29-12-14-30(15-13-29)22-7-3-5-19-6-4-16-33-25(19)22/h3,5,7-9,17-18H,1-2,4,6,10-16H2,(H2,28,32).
What are the key properties of 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]urea?
1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]urea has a molecular weight of 527.46 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]urea is sourced from PubChem (CID 11663681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).