1-(2,5-dimethoxyphenyl)-3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea

C21H22FN3O3 — CID 20951135

IUPAC1-(2,5-dimethoxyphenyl)-3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
SMILESCOc1ccc(OC)c(NC(=O)NCc2cccn2Cc2cccc(F)c2)c1
InChIInChI=1S/C21H22FN3O3/c1-27-18-8-9-20(28-2)19(12-18)24-21(26)23-13-17-7-4-10-25(17)14-15-5-3-6-16(22)11-15/h3-12H,13-14H2,1-2H3,(H2,23,24,26)
InChIKeyLQALIBRCTGNWML-UHFFFAOYSA-N
MW383.42 g/mol
LogP4.01
Rot. Bonds7

About 1-(2,5-dimethoxyphenyl)-3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea

1-(2,5-dimethoxyphenyl)-3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea (PubChem CID 20951135) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
PubChem CID20951135
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name1-(2,5-dimethoxyphenyl)-3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
SMILESCOc1ccc(OC)c(NC(=O)NCc2cccn2Cc2cccc(F)c2)c1
InChIInChI=1S/C21H22FN3O3/c1-27-18-8-9-20(28-2)19(12-18)24-21(26)23-13-17-7-4-10-25(17)14-15-5-3-6-16(22)11-15/h3-12H,13-14H2,1-2H3,(H2,23,24,26)
InChIKeyLQALIBRCTGNWML-UHFFFAOYSA-N
XLogP4.01
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(2,5-dimethoxyphenyl)-3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea with MolForge

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Related Compounds

1-[(1-benzylpyrrol-2-yl)methyl]-3-(2,5-dimethoxyphenyl)urea
CID 20951008
1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 20951156
1-(2,5-dimethylphenyl)-3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951130
N-(2,5-dimethoxyphenyl)-2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 6469646
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-4-methoxybenzenesulfonamide
CID 20963866
N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,4-dimethoxybenzamide
CID 5037355
1-benzyl-3-(5-fluoro-2-methoxyphenyl)urea
CID 110774465
1-cyclopentyl-3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951170
1-(2,5-dimethoxyphenyl)-3-[2-(3-methoxyphenyl)ethyl]urea
CID 23880823
1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethoxyphenyl)urea
CID 20951376
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methoxy-N-prop-2-enylbenzamide
CID 3641435
1-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]urea
CID 52581023

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea (CID 20951135) is 1-(2,5-dimethoxyphenyl)-3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea is COc1ccc(OC)c(NC(=O)NCc2cccn2Cc2cccc(F)c2)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea?
The InChIKey is LQALIBRCTGNWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-27-18-8-9-20(28-2)19(12-18)24-21(26)23-13-17-7-4-10-25(17)14-15-5-3-6-16(22)11-15/h3-12H,13-14H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-(2,5-dimethoxyphenyl)-3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea?
1-(2,5-dimethoxyphenyl)-3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea has a molecular weight of 383.42 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea is sourced from PubChem (CID 20951135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).