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

C21H21N3O5 — CID 7244323

IUPAC1-(3-acetylphenyl)-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
SMILESCC(=O)c1cccc(NC(=O)N[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1
InChIInChI=1S/C21H21N3O5/c1-13(25)14-3-2-4-15(9-14)22-21(27)23-16-10-20(26)24(12-16)17-5-6-18-19(11-17)29-8-7-28-18/h2-6,9,11,16H,7-8,10,12H2,1H3,(H2,22,23,27)/t16-/m0/s1
InChIKeyUWKXVVCXYHSZAC-INIZCTEOSA-N
MW395.42 g/mol
LogP2.59
Rot. Bonds4

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

1-(3-acetylphenyl)-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea (PubChem CID 7244323) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
PubChem CID7244323
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name1-(3-acetylphenyl)-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
SMILESCC(=O)c1cccc(NC(=O)N[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1
InChIInChI=1S/C21H21N3O5/c1-13(25)14-3-2-4-15(9-14)22-21(27)23-16-10-20(26)24(12-16)17-5-6-18-19(11-17)29-8-7-28-18/h2-6,9,11,16H,7-8,10,12H2,1H3,(H2,22,23,27)/t16-/m0/s1
InChIKeyUWKXVVCXYHSZAC-INIZCTEOSA-N
XLogP2.59
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-bromophenyl)-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 41128706
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3-methylphenyl)urea
CID 16819963
1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3-methylphenyl)urea
CID 7552241
1-(3-chlorophenyl)-3-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 7552258
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543642
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
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-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 18564284
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 43970603

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(3-acetylphenyl)-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea (CID 7244323) is 1-(3-acetylphenyl)-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(3-acetylphenyl)-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(3-acetylphenyl)-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea is CC(=O)c1cccc(NC(=O)N[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1.
What is the InChIKey of 1-(3-acetylphenyl)-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea?
The InChIKey is UWKXVVCXYHSZAC-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-13(25)14-3-2-4-15(9-14)22-21(27)23-16-10-20(26)24(12-16)17-5-6-18-19(11-17)29-8-7-28-18/h2-6,9,11,16H,7-8,10,12H2,1H3,(H2,22,23,27)/t16-/m0/s1.
What are the key properties of 1-(3-acetylphenyl)-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea?
1-(3-acetylphenyl)-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea has a molecular weight of 395.42 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 7244323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).