1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea

C20H21N3O4 — CID 97443631

IUPAC1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCOc1ccc(N2C[C@H](NC(=O)Nc3ccc4c(c3)COC4)CC2=O)cc1
InChIInChI=1S/C20H21N3O4/c1-26-18-6-4-17(5-7-18)23-10-16(9-19(23)24)22-20(25)21-15-3-2-13-11-27-12-14(13)8-15/h2-8,16H,9-12H2,1H3,(H2,21,22,25)/t16-/m1/s1
InChIKeyKVVSEHBOLZTJIM-MRXNPFEDSA-N
MW367.41 g/mol
LogP2.65
Rot. Bonds4

About 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea

1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea (PubChem CID 97443631) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
PubChem CID97443631
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCOc1ccc(N2C[C@H](NC(=O)Nc3ccc4c(c3)COC4)CC2=O)cc1
InChIInChI=1S/C20H21N3O4/c1-26-18-6-4-17(5-7-18)23-10-16(9-19(23)24)22-20(25)21-15-3-2-13-11-27-12-14(13)8-15/h2-8,16H,9-12H2,1H3,(H2,21,22,25)/t16-/m1/s1
InChIKeyKVVSEHBOLZTJIM-MRXNPFEDSA-N
XLogP2.65
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]phenyl]acetamide
CID 7545434
1-(3,4-dichlorophenyl)-3-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7545335
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 18564284
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7545399
1-(4-methoxyphenyl)-3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7513873
1-(4-bromophenyl)-3-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 18564279
1-(3-fluoro-4-methylphenyl)-3-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 18564287
1-(4-methoxyphenyl)-3-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]urea
CID 7513465
methyl 4-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate
CID 43969881
1-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methoxyphenyl)urea
CID 7244456
methyl 4-[[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate
CID 7545296
1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methoxyphenyl)urea
CID 18564184

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea (CID 97443631) is 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea is COc1ccc(N2C[C@H](NC(=O)Nc3ccc4c(c3)COC4)CC2=O)cc1.
What is the InChIKey of 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
The InChIKey is KVVSEHBOLZTJIM-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-26-18-6-4-17(5-7-18)23-10-16(9-19(23)24)22-20(25)21-15-3-2-13-11-27-12-14(13)8-15/h2-8,16H,9-12H2,1H3,(H2,21,22,25)/t16-/m1/s1.
What are the key properties of 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea has a molecular weight of 367.41 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 97443631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).