1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]urea

C21H21N3O4 — CID 51115364

IUPAC1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]urea
SMILESO=C(NCC1Cc2ccccc2O1)Nc1ccc(CN2C(=O)CCC2=O)cc1
InChIInChI=1S/C21H21N3O4/c25-19-9-10-20(26)24(19)13-14-5-7-16(8-6-14)23-21(27)22-12-17-11-15-3-1-2-4-18(15)28-17/h1-8,17H,9-13H2,(H2,22,23,27)
InChIKeyFSKLWXLFLIKREH-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.46
Rot. Bonds5

About 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]urea

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]urea (PubChem CID 51115364) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]urea
PubChem CID51115364
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]urea
SMILESO=C(NCC1Cc2ccccc2O1)Nc1ccc(CN2C(=O)CCC2=O)cc1
InChIInChI=1S/C21H21N3O4/c25-19-9-10-20(26)24(19)13-14-5-7-16(8-6-14)23-21(27)22-12-17-11-15-3-1-2-4-18(15)28-17/h1-8,17H,9-13H2,(H2,22,23,27)
InChIKeyFSKLWXLFLIKREH-UHFFFAOYSA-N
XLogP2.46
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[3-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]urea
CID 52532141
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea
CID 53499736
1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 94181052
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2-imidazol-1-ylethyl)urea
CID 51083645
3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-oxopropanoic acid
CID 62229922
5-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)furan-2-carboxamide
CID 46400999
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
CID 47033950
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]urea
CID 47041302
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylurea
CID 4738249
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,2-diphenylacetamide
CID 71897392
N-[4-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111950539
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea
CID 51114097

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]urea?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]urea (CID 51115364) is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]urea?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]urea is O=C(NCC1Cc2ccccc2O1)Nc1ccc(CN2C(=O)CCC2=O)cc1.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]urea?
The InChIKey is FSKLWXLFLIKREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c25-19-9-10-20(26)24(19)13-14-5-7-16(8-6-14)23-21(27)22-12-17-11-15-3-1-2-4-18(15)28-17/h1-8,17H,9-13H2,(H2,22,23,27).
What are the key properties of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]urea?
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]urea has a molecular weight of 379.42 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]urea is sourced from PubChem (CID 51115364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).