1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methyl-3-[(1-methylpyrrol-3-yl)methyl]urea

C17H23N3O3 — CID 84594741

IUPAC1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methyl-3-[(1-methylpyrrol-3-yl)methyl]urea
SMILESCOc1ccc(C(CO)N(C)C(=O)NCc2ccn(C)c2)cc1
InChIInChI=1S/C17H23N3O3/c1-19-9-8-13(11-19)10-18-17(22)20(2)16(12-21)14-4-6-15(23-3)7-5-14/h4-9,11,16,21H,10,12H2,1-3H3,(H,18,22)
InChIKeyJIDMNACMMGMMAB-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.91
Rot. Bonds6

About 1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methyl-3-[(1-methylpyrrol-3-yl)methyl]urea

1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methyl-3-[(1-methylpyrrol-3-yl)methyl]urea (PubChem CID 84594741) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methyl-3-[(1-methylpyrrol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methyl-3-[(1-methylpyrrol-3-yl)methyl]urea
PubChem CID84594741
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methyl-3-[(1-methylpyrrol-3-yl)methyl]urea
SMILESCOc1ccc(C(CO)N(C)C(=O)NCc2ccn(C)c2)cc1
InChIInChI=1S/C17H23N3O3/c1-19-9-8-13(11-19)10-18-17(22)20(2)16(12-21)14-4-6-15(23-3)7-5-14/h4-9,11,16,21H,10,12H2,1-3H3,(H,18,22)
InChIKeyJIDMNACMMGMMAB-UHFFFAOYSA-N
XLogP1.91
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea
CID 111122932
3-butyl-1-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea
CID 97027616
3-[(2,4-dimethylphenyl)methyl]-1-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea
CID 97250367
2-[[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylcarbamoyl]amino]-N-methoxyacetamide
CID 167860284
3-(3,5-difluorophenyl)-1-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea
CID 96542792
1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methyl-3-[2-(4-methylpiperazin-1-yl)phenyl]urea
CID 71876255
3-(3-chloro-4-methylphenyl)-1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea
CID 111122927
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 111967382
methyl 4-[3-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]-3-oxopropyl]benzoate
CID 75448004
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 84555569
4-[[[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]methyl]-N-methylbenzamide
CID 95625779
3-[(3,4-dimethoxyphenyl)methyl]-1-[(2R)-1-(4-methoxyphenyl)propan-2-yl]-1-methylurea
CID 52510628

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methyl-3-[(1-methylpyrrol-3-yl)methyl]urea?
The IUPAC name of 1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methyl-3-[(1-methylpyrrol-3-yl)methyl]urea (CID 84594741) is 1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methyl-3-[(1-methylpyrrol-3-yl)methyl]urea.
What is the SMILES notation for 1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methyl-3-[(1-methylpyrrol-3-yl)methyl]urea?
The canonical SMILES for 1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methyl-3-[(1-methylpyrrol-3-yl)methyl]urea is COc1ccc(C(CO)N(C)C(=O)NCc2ccn(C)c2)cc1.
What is the InChIKey of 1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methyl-3-[(1-methylpyrrol-3-yl)methyl]urea?
The InChIKey is JIDMNACMMGMMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-19-9-8-13(11-19)10-18-17(22)20(2)16(12-21)14-4-6-15(23-3)7-5-14/h4-9,11,16,21H,10,12H2,1-3H3,(H,18,22).
What are the key properties of 1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methyl-3-[(1-methylpyrrol-3-yl)methyl]urea?
1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methyl-3-[(1-methylpyrrol-3-yl)methyl]urea has a molecular weight of 317.39 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methyl-3-[(1-methylpyrrol-3-yl)methyl]urea is sourced from PubChem (CID 84594741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).