1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea

C21H24FN3O4 — CID 16920106

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea
SMILESCOc1ccc(CNC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1OC
InChIInChI=1S/C21H24FN3O4/c1-28-18-8-3-14(9-19(18)29-2)11-23-21(27)24-12-15-10-20(26)25(13-15)17-6-4-16(22)5-7-17/h3-9,15H,10-13H2,1-2H3,(H2,23,24,27)
InChIKeyVHTCISQWQWTBQG-UHFFFAOYSA-N
MW401.44 g/mol
LogP2.70
Rot. Bonds7

About 1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea

1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea (PubChem CID 16920106) has the molecular formula C21H24FN3O4 and a molecular weight of 401.44 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea
PubChem CID16920106
Molecular FormulaC21H24FN3O4
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea
SMILESCOc1ccc(CNC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1OC
InChIInChI=1S/C21H24FN3O4/c1-28-18-8-3-14(9-19(18)29-2)11-23-21(27)24-12-15-10-20(26)25(13-15)17-6-4-16(22)5-7-17/h3-9,15H,10-13H2,1-2H3,(H2,23,24,27)
InChIKeyVHTCISQWQWTBQG-UHFFFAOYSA-N
XLogP2.70
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 40913085
1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920373
1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 16920268
1-[(3,4-dimethoxyphenyl)methyl]-3-[[(5R)-3-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]urea
CID 40839250
1-[(4-chlorophenyl)methyl]-3-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 40913218
2-(3,4-dimethoxyphenyl)-N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]acetamide
CID 16919044
1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-[(4-fluorophenyl)methyl]urea
CID 40922715
N-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-methoxybenzamide
CID 40895555
1-(3,4-dimethoxyphenyl)-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 40913389
1-(3,4-dimethoxyphenyl)-3-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]urea
CID 16919922
1-(4-fluorophenyl)-3-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920080
N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(4-methoxyphenyl)propanamide
CID 16918778

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea (CID 16920106) is 1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea is COc1ccc(CNC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea?
The InChIKey is VHTCISQWQWTBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O4/c1-28-18-8-3-14(9-19(18)29-2)11-23-21(27)24-12-15-10-20(26)25(13-15)17-6-4-16(22)5-7-17/h3-9,15H,10-13H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea?
1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea has a molecular weight of 401.44 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 16920106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).