3-benzyl-1-[2-(4-formylphenoxy)ethyl]-1-methylurea

C18H20N2O3 — CID 10245009

IUPAC3-benzyl-1-[2-(4-formylphenoxy)ethyl]-1-methylurea
SMILESCN(CCOc1ccc(C=O)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C18H20N2O3/c1-20(18(22)19-13-15-5-3-2-4-6-15)11-12-23-17-9-7-16(14-21)8-10-17/h2-10,14H,11-13H2,1H3,(H,19,22)
InChIKeySQYJSBFCKNUKAY-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.72
Rot. Bonds7

About 3-benzyl-1-[2-(4-formylphenoxy)ethyl]-1-methylurea

3-benzyl-1-[2-(4-formylphenoxy)ethyl]-1-methylurea (PubChem CID 10245009) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-benzyl-1-[2-(4-formylphenoxy)ethyl]-1-methylurea.

Molecular Properties

Compound Name3-benzyl-1-[2-(4-formylphenoxy)ethyl]-1-methylurea
PubChem CID10245009
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name3-benzyl-1-[2-(4-formylphenoxy)ethyl]-1-methylurea
SMILESCN(CCOc1ccc(C=O)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C18H20N2O3/c1-20(18(22)19-13-15-5-3-2-4-6-15)11-12-23-17-9-7-16(14-21)8-10-17/h2-10,14H,11-13H2,1H3,(H,19,22)
InChIKeySQYJSBFCKNUKAY-UHFFFAOYSA-N
XLogP2.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-1-methyl-1-[2-(4-methylphenoxy)ethyl]urea
CID 27533745
1-methyl-3-[(4-methylphenyl)methyl]-1-(2-phenoxyethyl)urea
CID 27517654
N-[2-(4-formylphenoxy)ethyl]-N-methyl-2-phenylacetamide
CID 18998896
3-benzyl-1-[2-[benzylcarbamoyl(methyl)amino]ethyl]-1-methylurea
CID 44533095
N-benzyl-2-(4-formylphenoxy)acetamide
CID 17201664
1-methyl-1-(3-phenoxypropyl)-3-(pyridin-4-ylmethyl)urea
CID 86998973
3-[[methyl-[2-(4-phenylmethoxyphenoxy)ethyl]carbamoyl]amino]propanoic acid
CID 122017744
3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-(2-phenoxyethyl)urea
CID 27516330
1-methyl-1-(2-phenoxyethyl)-3-(thiophen-2-ylmethyl)urea
CID 134056756
3-[(2-methoxyphenyl)methyl]-1-methyl-1-(2-phenoxyethyl)urea
CID 38147914
1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]urea
CID 87034684
N-benzyl-2-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]acetamide
CID 111273935

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[2-(4-formylphenoxy)ethyl]-1-methylurea?
The IUPAC name of 3-benzyl-1-[2-(4-formylphenoxy)ethyl]-1-methylurea (CID 10245009) is 3-benzyl-1-[2-(4-formylphenoxy)ethyl]-1-methylurea.
What is the SMILES notation for 3-benzyl-1-[2-(4-formylphenoxy)ethyl]-1-methylurea?
The canonical SMILES for 3-benzyl-1-[2-(4-formylphenoxy)ethyl]-1-methylurea is CN(CCOc1ccc(C=O)cc1)C(=O)NCc1ccccc1.
What is the InChIKey of 3-benzyl-1-[2-(4-formylphenoxy)ethyl]-1-methylurea?
The InChIKey is SQYJSBFCKNUKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-20(18(22)19-13-15-5-3-2-4-6-15)11-12-23-17-9-7-16(14-21)8-10-17/h2-10,14H,11-13H2,1H3,(H,19,22).
What are the key properties of 3-benzyl-1-[2-(4-formylphenoxy)ethyl]-1-methylurea?
3-benzyl-1-[2-(4-formylphenoxy)ethyl]-1-methylurea has a molecular weight of 312.37 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[2-(4-formylphenoxy)ethyl]-1-methylurea is sourced from PubChem (CID 10245009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).