3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-diethylurea

C17H25N3O4 — CID 7552346

IUPAC3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)N[C@H]1CC(=O)N(c2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C17H25N3O4/c1-5-19(6-2)17(22)18-12-9-16(21)20(11-12)13-7-8-14(23-3)15(10-13)24-4/h7-8,10,12H,5-6,9,11H2,1-4H3,(H,18,22)/t12-/m0/s1
InChIKeyXDRPXPMOGAGBPH-LBPRGKRZSA-N
MW335.40 g/mol
LogP1.86
Rot. Bonds6

About 3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-diethylurea

3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-diethylurea (PubChem CID 7552346) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is 3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-diethylurea
PubChem CID7552346
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)N[C@H]1CC(=O)N(c2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C17H25N3O4/c1-5-19(6-2)17(22)18-12-9-16(21)20(11-12)13-7-8-14(23-3)15(10-13)24-4/h7-8,10,12H,5-6,9,11H2,1-4H3,(H,18,22)/t12-/m0/s1
InChIKeyXDRPXPMOGAGBPH-LBPRGKRZSA-N
XLogP1.86
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-bis(2-methoxyethyl)urea
CID 7244358
3-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-di(propan-2-yl)urea
CID 43970629
1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-ethylurea
CID 43970655
N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-2-ethylbutanamide
CID 7255699
1-cyclohexyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea
CID 7216073
1-butyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea
CID 7552484
3-chloro-N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]propanamide
CID 43971326
N-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3,3-dimethylbutanamide
CID 7255696
N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-2-(4-methoxyphenyl)acetamide
CID 18573415
1-benzyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-propan-2-ylurea
CID 7552374
N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-ethylpiperazine-1-carboxamide
CID 16801455
1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(1-hydroxybutan-2-yl)urea
CID 18572761

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-diethylurea?
The IUPAC name of 3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-diethylurea (CID 7552346) is 3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-diethylurea.
What is the SMILES notation for 3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-diethylurea?
The canonical SMILES for 3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-diethylurea is CCN(CC)C(=O)N[C@H]1CC(=O)N(c2ccc(OC)c(OC)c2)C1.
What is the InChIKey of 3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-diethylurea?
The InChIKey is XDRPXPMOGAGBPH-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-5-19(6-2)17(22)18-12-9-16(21)20(11-12)13-7-8-14(23-3)15(10-13)24-4/h7-8,10,12H,5-6,9,11H2,1-4H3,(H,18,22)/t12-/m0/s1.
What are the key properties of 3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-diethylurea?
3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-diethylurea has a molecular weight of 335.40 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-diethylurea is sourced from PubChem (CID 7552346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).