1-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea

C21H25N3O3 — CID 87005888

IUPAC1-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
SMILESO=C(NC(CN1CCCC1=O)c1ccccc1)NC1CCCc2occc21
InChIInChI=1S/C21H25N3O3/c25-20-10-5-12-24(20)14-18(15-6-2-1-3-7-15)23-21(26)22-17-8-4-9-19-16(17)11-13-27-19/h1-3,6-7,11,13,17-18H,4-5,8-10,12,14H2,(H2,22,23,26)
InChIKeyKGXFYBPRROKHCN-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.32
Rot. Bonds5

About 1-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea

1-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea (PubChem CID 87005888) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea.

Molecular Properties

Compound Name1-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
PubChem CID87005888
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name1-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
SMILESO=C(NC(CN1CCCC1=O)c1ccccc1)NC1CCCc2occc21
InChIInChI=1S/C21H25N3O3/c25-20-10-5-12-24(20)14-18(15-6-2-1-3-7-15)23-21(26)22-17-8-4-9-19-16(17)11-13-27-19/h1-3,6-7,11,13,17-18H,4-5,8-10,12,14H2,(H2,22,23,26)
InChIKeyKGXFYBPRROKHCN-UHFFFAOYSA-N
XLogP3.32
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
The IUPAC name of 1-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea (CID 87005888) is 1-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea.
What is the SMILES notation for 1-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
The canonical SMILES for 1-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea is O=C(NC(CN1CCCC1=O)c1ccccc1)NC1CCCc2occc21.
What is the InChIKey of 1-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
The InChIKey is KGXFYBPRROKHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c25-20-10-5-12-24(20)14-18(15-6-2-1-3-7-15)23-21(26)22-17-8-4-9-19-16(17)11-13-27-19/h1-3,6-7,11,13,17-18H,4-5,8-10,12,14H2,(H2,22,23,26).
What are the key properties of 1-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
1-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea has a molecular weight of 367.45 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea is sourced from PubChem (CID 87005888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).