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

C26H32N4O3 — CID 11597543

IUPAC1-(1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)-1,4-diazepan-1-yl]butyl]urea
SMILESNC(=O)N(CCCCN1CCCN(c2cccc3c2OCC3)CC1)c1cc2ccccc2o1
InChIInChI=1S/C26H32N4O3/c27-26(31)30(24-19-21-7-1-2-10-23(21)33-24)15-4-3-12-28-13-6-14-29(17-16-28)22-9-5-8-20-11-18-32-25(20)22/h1-2,5,7-10,19H,3-4,6,11-18H2,(H2,27,31)
InChIKeySWCFIDBWONCGCC-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.25
Rot. Bonds7

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

1-(1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)-1,4-diazepan-1-yl]butyl]urea (PubChem CID 11597543) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)-1,4-diazepan-1-yl]butyl]urea.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)-1,4-diazepan-1-yl]butyl]urea
PubChem CID11597543
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name1-(1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)-1,4-diazepan-1-yl]butyl]urea
SMILESNC(=O)N(CCCCN1CCCN(c2cccc3c2OCC3)CC1)c1cc2ccccc2o1
InChIInChI=1S/C26H32N4O3/c27-26(31)30(24-19-21-7-1-2-10-23(21)33-24)15-4-3-12-28-13-6-14-29(17-16-28)22-9-5-8-20-11-18-32-25(20)22/h1-2,5,7-10,19H,3-4,6,11-18H2,(H2,27,31)
InChIKeySWCFIDBWONCGCC-UHFFFAOYSA-N
XLogP4.25
TPSA75.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.25
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)-1,4-diazepan-1-yl]butyl]urea?
The IUPAC name of 1-(1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)-1,4-diazepan-1-yl]butyl]urea (CID 11597543) is 1-(1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)-1,4-diazepan-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)-1,4-diazepan-1-yl]butyl]urea?
The canonical SMILES for 1-(1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)-1,4-diazepan-1-yl]butyl]urea is NC(=O)N(CCCCN1CCCN(c2cccc3c2OCC3)CC1)c1cc2ccccc2o1.
What is the InChIKey of 1-(1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)-1,4-diazepan-1-yl]butyl]urea?
The InChIKey is SWCFIDBWONCGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c27-26(31)30(24-19-21-7-1-2-10-23(21)33-24)15-4-3-12-28-13-6-14-29(17-16-28)22-9-5-8-20-11-18-32-25(20)22/h1-2,5,7-10,19H,3-4,6,11-18H2,(H2,27,31).
What are the key properties of 1-(1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)-1,4-diazepan-1-yl]butyl]urea?
1-(1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)-1,4-diazepan-1-yl]butyl]urea has a molecular weight of 448.57 g/mol, XLogP of 4.25, 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)-1,4-diazepan-1-yl]butyl]urea is sourced from PubChem (CID 11597543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).