1-(2-bromo-5-methoxyphenyl)-3-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]urea

C21H26BrN3O3 — CID 86807547

IUPAC1-(2-bromo-5-methoxyphenyl)-3-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]urea
SMILESCOc1ccc(Br)c(NC(=O)NCc2ccccc2CN2CCCC2CO)c1
InChIInChI=1S/C21H26BrN3O3/c1-28-18-8-9-19(22)20(11-18)24-21(27)23-12-15-5-2-3-6-16(15)13-25-10-4-7-17(25)14-26/h2-3,5-6,8-9,11,17,26H,4,7,10,12-14H2,1H3,(H2,23,24,27)
InChIKeyIMQKRNKITVAVOY-UHFFFAOYSA-N
MW448.36 g/mol
LogP3.74
Rot. Bonds7

About 1-(2-bromo-5-methoxyphenyl)-3-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]urea

1-(2-bromo-5-methoxyphenyl)-3-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]urea (PubChem CID 86807547) has the molecular formula C21H26BrN3O3 and a molecular weight of 448.36 g/mol. Its IUPAC name is 1-(2-bromo-5-methoxyphenyl)-3-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(2-bromo-5-methoxyphenyl)-3-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]urea
PubChem CID86807547
Molecular FormulaC21H26BrN3O3
Molecular Weight448.36 g/mol
Exact Mass447.12
IUPAC Name1-(2-bromo-5-methoxyphenyl)-3-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]urea
SMILESCOc1ccc(Br)c(NC(=O)NCc2ccccc2CN2CCCC2CO)c1
InChIInChI=1S/C21H26BrN3O3/c1-28-18-8-9-19(22)20(11-18)24-21(27)23-12-15-5-2-3-6-16(15)13-25-10-4-7-17(25)14-26/h2-3,5-6,8-9,11,17,26H,4,7,10,12-14H2,1H3,(H2,23,24,27)
InChIKeyIMQKRNKITVAVOY-UHFFFAOYSA-N
XLogP3.74
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.36
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(2-bromo-5-methoxyphenyl)-3-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]urea with MolForge

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Related Compounds

[1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 65326810
[1-[(2-bromo-5-methoxyphenyl)methyl]azepan-2-yl]methanol
CID 116637167
(E)-N-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2-methylbut-2-enamide
CID 132970854
methyl 2-[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-2-yl]acetate
CID 65327147
(3S)-N-[[2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-1-methylpiperidine-3-carboxamide
CID 129445770
N-[[2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 97349516
2-fluoro-N-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]benzamide
CID 75501739
N-[[2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]thiophene-2-carboxamide
CID 97349470
N-[[1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-2-yl]methyl]-2-methylpropan-2-amine
CID 65322729
[(2R)-1-[[2-bromo-5-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]methanol
CID 69175460
2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 62046860
N-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 75453940

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methoxyphenyl)-3-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]urea?
The IUPAC name of 1-(2-bromo-5-methoxyphenyl)-3-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]urea (CID 86807547) is 1-(2-bromo-5-methoxyphenyl)-3-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]urea.
What is the SMILES notation for 1-(2-bromo-5-methoxyphenyl)-3-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]urea?
The canonical SMILES for 1-(2-bromo-5-methoxyphenyl)-3-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]urea is COc1ccc(Br)c(NC(=O)NCc2ccccc2CN2CCCC2CO)c1.
What is the InChIKey of 1-(2-bromo-5-methoxyphenyl)-3-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]urea?
The InChIKey is IMQKRNKITVAVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3O3/c1-28-18-8-9-19(22)20(11-18)24-21(27)23-12-15-5-2-3-6-16(15)13-25-10-4-7-17(25)14-26/h2-3,5-6,8-9,11,17,26H,4,7,10,12-14H2,1H3,(H2,23,24,27).
What are the key properties of 1-(2-bromo-5-methoxyphenyl)-3-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]urea?
1-(2-bromo-5-methoxyphenyl)-3-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]urea has a molecular weight of 448.36 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methoxyphenyl)-3-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]urea is sourced from PubChem (CID 86807547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).