1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea

C20H21N3O5 — CID 7545399

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCOc1ccc(N2C[C@@H](NC(=O)Nc3ccc4c(c3)OCCO4)CC2=O)cc1
InChIInChI=1S/C20H21N3O5/c1-26-16-5-3-15(4-6-16)23-12-14(11-19(23)24)22-20(25)21-13-2-7-17-18(10-13)28-9-8-27-17/h2-7,10,14H,8-9,11-12H2,1H3,(H2,21,22,25)/t14-/m0/s1
InChIKeyCJXPDTPEWMMARD-AWEZNQCLSA-N
MW383.40 g/mol
LogP2.39
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea (PubChem CID 7545399) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
PubChem CID7545399
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCOc1ccc(N2C[C@@H](NC(=O)Nc3ccc4c(c3)OCCO4)CC2=O)cc1
InChIInChI=1S/C20H21N3O5/c1-26-16-5-3-15(4-6-16)23-12-14(11-19(23)24)22-20(25)21-13-2-7-17-18(10-13)28-9-8-27-17/h2-7,10,14H,8-9,11-12H2,1H3,(H2,21,22,25)/t14-/m0/s1
InChIKeyCJXPDTPEWMMARD-AWEZNQCLSA-N
XLogP2.39
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7244464
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543642
N-[4-[[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]phenyl]acetamide
CID 7545434
1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethylphenyl)urea
CID 7244326
1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-methylphenyl)urea
CID 7244314
1-(3,4-dichlorophenyl)-3-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7545335
1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 97443631
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

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea (CID 7545399) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea is COc1ccc(N2C[C@@H](NC(=O)Nc3ccc4c(c3)OCCO4)CC2=O)cc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
The InChIKey is CJXPDTPEWMMARD-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-26-16-5-3-15(4-6-16)23-12-14(11-19(23)24)22-20(25)21-13-2-7-17-18(10-13)28-9-8-27-17/h2-7,10,14H,8-9,11-12H2,1H3,(H2,21,22,25)/t14-/m0/s1.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea has a molecular weight of 383.40 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 7545399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).