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

C21H23N3O6 — CID 7244464

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCOc1ccc(N2C[C@@H](NC(=O)Nc3ccc4c(c3)OCCO4)CC2=O)cc1OC
InChIInChI=1S/C21H23N3O6/c1-27-16-6-4-15(11-18(16)28-2)24-12-14(10-20(24)25)23-21(26)22-13-3-5-17-19(9-13)30-8-7-29-17/h3-6,9,11,14H,7-8,10,12H2,1-2H3,(H2,22,23,26)/t14-/m0/s1
InChIKeyDOOOVRVDGAGVOT-AWEZNQCLSA-N
MW413.43 g/mol
LogP2.40
Rot. Bonds5

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea (PubChem CID 7244464) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
PubChem CID7244464
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCOc1ccc(N2C[C@@H](NC(=O)Nc3ccc4c(c3)OCCO4)CC2=O)cc1OC
InChIInChI=1S/C21H23N3O6/c1-27-16-6-4-15(11-18(16)28-2)24-12-14(10-20(24)25)23-21(26)22-13-3-5-17-19(9-13)30-8-7-29-17/h3-6,9,11,14H,7-8,10,12H2,1-2H3,(H2,22,23,26)/t14-/m0/s1
InChIKeyDOOOVRVDGAGVOT-AWEZNQCLSA-N
XLogP2.40
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7545399
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543642
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-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethylphenyl)urea
CID 7552537
N-[4-[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]phenyl]acetamide
CID 7244467
1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-methylphenyl)urea
CID 7244314
1-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methoxyphenyl)urea
CID 7244456
1-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methylphenyl)urea
CID 7552490
N-[3-[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]phenyl]acetamide
CID 7552572
1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 7552255
1-(3-chloro-4-methylphenyl)-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 7552305

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea (CID 7244464) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea is COc1ccc(N2C[C@@H](NC(=O)Nc3ccc4c(c3)OCCO4)CC2=O)cc1OC.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
The InChIKey is DOOOVRVDGAGVOT-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23N3O6/c1-27-16-6-4-15(11-18(16)28-2)24-12-14(10-20(24)25)23-21(26)22-13-3-5-17-19(9-13)30-8-7-29-17/h3-6,9,11,14H,7-8,10,12H2,1-2H3,(H2,22,23,26)/t14-/m0/s1.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea has a molecular weight of 413.43 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 7244464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).