3-(2-methoxyphenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-prop-2-enylurea

C17H21N3O2 — CID 42760139

IUPAC3-(2-methoxyphenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-prop-2-enylurea
SMILESC=CCN(Cc1cccn1C)C(=O)Nc1ccccc1OC
InChIInChI=1S/C17H21N3O2/c1-4-11-20(13-14-8-7-12-19(14)2)17(21)18-15-9-5-6-10-16(15)22-3/h4-10,12H,1,11,13H2,2-3H3,(H,18,21)
InChIKeyRGAXYLCCIFKPEF-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.25
Rot. Bonds6

About 3-(2-methoxyphenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-prop-2-enylurea

3-(2-methoxyphenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-prop-2-enylurea (PubChem CID 42760139) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-prop-2-enylurea.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-prop-2-enylurea
PubChem CID42760139
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name3-(2-methoxyphenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-prop-2-enylurea
SMILESC=CCN(Cc1cccn1C)C(=O)Nc1ccccc1OC
InChIInChI=1S/C17H21N3O2/c1-4-11-20(13-14-8-7-12-19(14)2)17(21)18-15-9-5-6-10-16(15)22-3/h4-10,12H,1,11,13H2,2-3H3,(H,18,21)
InChIKeyRGAXYLCCIFKPEF-UHFFFAOYSA-N
XLogP3.25
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(2,3-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-prop-2-enylurea
CID 42760129
N-cyclopropyl-2-[(2-methoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3922609
2-[acetyl(prop-2-enyl)amino]-N-(2-methoxyphenyl)acetamide
CID 84571235
2-[(2-methoxyphenyl)carbamoyl-prop-2-enylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 813785
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-prop-2-enylurea
CID 3164426
N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]-2-[prop-2-enyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 42768103
2-[(4-bromophenyl)carbamoyl-prop-2-enylamino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3270179
N-[(1-methylpyrrol-2-yl)methyl]-2,2-diphenyl-N-prop-2-enylacetamide
CID 42759925
1-(3-methoxypropyl)-3-(2-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]urea
CID 3884877
2-[butyl-[(2-ethoxyphenyl)carbamoyl]amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3365022
2-[tert-butylcarbamoyl(prop-2-enyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3948114
ethyl 4-[(1-methylpyrrol-2-yl)methyl-prop-2-enylamino]-4-oxobutanoate
CID 42759938

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-prop-2-enylurea?
The IUPAC name of 3-(2-methoxyphenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-prop-2-enylurea (CID 42760139) is 3-(2-methoxyphenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-prop-2-enylurea.
What is the SMILES notation for 3-(2-methoxyphenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-prop-2-enylurea?
The canonical SMILES for 3-(2-methoxyphenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-prop-2-enylurea is C=CCN(Cc1cccn1C)C(=O)Nc1ccccc1OC.
What is the InChIKey of 3-(2-methoxyphenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-prop-2-enylurea?
The InChIKey is RGAXYLCCIFKPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-4-11-20(13-14-8-7-12-19(14)2)17(21)18-15-9-5-6-10-16(15)22-3/h4-10,12H,1,11,13H2,2-3H3,(H,18,21).
What are the key properties of 3-(2-methoxyphenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-prop-2-enylurea?
3-(2-methoxyphenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-prop-2-enylurea has a molecular weight of 299.37 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-prop-2-enylurea is sourced from PubChem (CID 42760139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).