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

C22H26FN3O4 — CID 16920373

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]urea
SMILESCOc1ccc(CNC(=O)NCC2CC(=O)N(Cc3ccc(F)cc3)C2)cc1OC
InChIInChI=1S/C22H26FN3O4/c1-29-19-8-5-16(9-20(19)30-2)11-24-22(28)25-12-17-10-21(27)26(14-17)13-15-3-6-18(23)7-4-15/h3-9,17H,10-14H2,1-2H3,(H2,24,25,28)
InChIKeyQXURMTMDJCSLEQ-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.69
Rot. Bonds8

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

1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]urea (PubChem CID 16920373) has the molecular formula C22H26FN3O4 and a molecular weight of 415.47 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]urea
PubChem CID16920373
Molecular FormulaC22H26FN3O4
Molecular Weight415.47 g/mol
Exact Mass415.19
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]urea
SMILESCOc1ccc(CNC(=O)NCC2CC(=O)N(Cc3ccc(F)cc3)C2)cc1OC
InChIInChI=1S/C22H26FN3O4/c1-29-19-8-5-16(9-20(19)30-2)11-24-22(28)25-12-17-10-21(27)26(14-17)13-15-3-6-18(23)7-4-15/h3-9,17H,10-14H2,1-2H3,(H2,24,25,28)
InChIKeyQXURMTMDJCSLEQ-UHFFFAOYSA-N
XLogP2.69
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920106
N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]acetamide
CID 16919398
N-[[(3S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-2-methoxyacetamide
CID 40911335
1-(4-fluorophenyl)-3-[[(3S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]urea
CID 40923279
1-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl]-3-(2-methoxyethyl)urea
CID 110418747
1-[(3,4-dimethoxyphenyl)methyl]-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 40913085
1-[(3,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 13422557
1-[(3,4-dimethoxyphenyl)methyl]-3-[[(5R)-3-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]urea
CID 40839250
1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 16920268
ethyl 2-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methylamino]-2-oxoacetate
CID 16919419
2-ethoxy-N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]acetamide
CID 16919418
N-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl]cyclopropanecarboxamide
CID 110420777

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]urea (CID 16920373) is 1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]urea is COc1ccc(CNC(=O)NCC2CC(=O)N(Cc3ccc(F)cc3)C2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]urea?
The InChIKey is QXURMTMDJCSLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O4/c1-29-19-8-5-16(9-20(19)30-2)11-24-22(28)25-12-17-10-21(27)26(14-17)13-15-3-6-18(23)7-4-15/h3-9,17H,10-14H2,1-2H3,(H2,24,25,28).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]urea?
1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]urea has a molecular weight of 415.47 g/mol, XLogP of 2.69, 8 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)methyl]-5-oxopyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 16920373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).