1-[2-(3-methoxyphenyl)ethyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea

C21H28N2O3 — CID 112974288

IUPAC1-[2-(3-methoxyphenyl)ethyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
SMILESCOc1cccc(CCNC(=O)NCCOc2c(C)ccc(C)c2C)c1
InChIInChI=1S/C21H28N2O3/c1-15-8-9-16(2)20(17(15)3)26-13-12-23-21(24)22-11-10-18-6-5-7-19(14-18)25-4/h5-9,14H,10-13H2,1-4H3,(H2,22,23,24)
InChIKeyIDDIGVZTIQYTCO-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.54
Rot. Bonds8

About 1-[2-(3-methoxyphenyl)ethyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea

1-[2-(3-methoxyphenyl)ethyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea (PubChem CID 112974288) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[2-(3-methoxyphenyl)ethyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-[2-(3-methoxyphenyl)ethyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
PubChem CID112974288
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name1-[2-(3-methoxyphenyl)ethyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
SMILESCOc1cccc(CCNC(=O)NCCOc2c(C)ccc(C)c2C)c1
InChIInChI=1S/C21H28N2O3/c1-15-8-9-16(2)20(17(15)3)26-13-12-23-21(24)22-11-10-18-6-5-7-19(14-18)25-4/h5-9,14H,10-13H2,1-4H3,(H2,22,23,24)
InChIKeyIDDIGVZTIQYTCO-UHFFFAOYSA-N
XLogP3.54
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,6-dimethylphenoxy)ethyl]-3-[2-(3-methoxyphenyl)ethyl]urea
CID 112973291
1-[2-(3-methoxyphenyl)ethyl]-3-[3-(2-methylphenoxy)propyl]urea
CID 108884018
1-[2-(3-chlorophenyl)ethyl]-3-[2-(2,6-dimethylphenoxy)ethyl]urea
CID 112973326
methyl 3-[2-(3-methoxyphenyl)ethylcarbamoylamino]propanoate
CID 108901083
1-[3-(2,6-dimethylphenoxy)propyl]-3-[2-(3-hydroxyphenyl)ethyl]urea
CID 86883297
1-(2-phenylethyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880131
1-[2-(3-hydroxyphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 60602886
1-(pyridin-3-ylmethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974281
N-[2-(3-methoxyphenyl)ethyl]-2-oxopropanamide
CID 110478240
1-[2-(4-methoxyphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 51290894
2-(3,4-dimethylphenoxy)-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 112977913
3-[2-(3-methoxyphenyl)ethylcarbamoylamino]-2,2-dimethylpropanoic acid
CID 107843109

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxyphenyl)ethyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea?
The IUPAC name of 1-[2-(3-methoxyphenyl)ethyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea (CID 112974288) is 1-[2-(3-methoxyphenyl)ethyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea.
What is the SMILES notation for 1-[2-(3-methoxyphenyl)ethyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea?
The canonical SMILES for 1-[2-(3-methoxyphenyl)ethyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea is COc1cccc(CCNC(=O)NCCOc2c(C)ccc(C)c2C)c1.
What is the InChIKey of 1-[2-(3-methoxyphenyl)ethyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea?
The InChIKey is IDDIGVZTIQYTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-15-8-9-16(2)20(17(15)3)26-13-12-23-21(24)22-11-10-18-6-5-7-19(14-18)25-4/h5-9,14H,10-13H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[2-(3-methoxyphenyl)ethyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea?
1-[2-(3-methoxyphenyl)ethyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea has a molecular weight of 356.47 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxyphenyl)ethyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea is sourced from PubChem (CID 112974288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).