1-[2-(2,3-dimethoxyphenoxy)ethyl]-3-(2-methyl-6-propan-2-ylphenyl)urea

C21H28N2O4 — CID 112975528

IUPAC1-[2-(2,3-dimethoxyphenoxy)ethyl]-3-(2-methyl-6-propan-2-ylphenyl)urea
SMILESCOc1cccc(OCCNC(=O)Nc2c(C)cccc2C(C)C)c1OC
InChIInChI=1S/C21H28N2O4/c1-14(2)16-9-6-8-15(3)19(16)23-21(24)22-12-13-27-18-11-7-10-17(25-4)20(18)26-5/h6-11,14H,12-13H2,1-5H3,(H2,22,23,24)
InChIKeyCPBORWNAQHMKLK-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.34
Rot. Bonds8

About 1-[2-(2,3-dimethoxyphenoxy)ethyl]-3-(2-methyl-6-propan-2-ylphenyl)urea

1-[2-(2,3-dimethoxyphenoxy)ethyl]-3-(2-methyl-6-propan-2-ylphenyl)urea (PubChem CID 112975528) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-[2-(2,3-dimethoxyphenoxy)ethyl]-3-(2-methyl-6-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[2-(2,3-dimethoxyphenoxy)ethyl]-3-(2-methyl-6-propan-2-ylphenyl)urea
PubChem CID112975528
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name1-[2-(2,3-dimethoxyphenoxy)ethyl]-3-(2-methyl-6-propan-2-ylphenyl)urea
SMILESCOc1cccc(OCCNC(=O)Nc2c(C)cccc2C(C)C)c1OC
InChIInChI=1S/C21H28N2O4/c1-14(2)16-9-6-8-15(3)19(16)23-21(24)22-12-13-27-18-11-7-10-17(25-4)20(18)26-5/h6-11,14H,12-13H2,1-5H3,(H2,22,23,24)
InChIKeyCPBORWNAQHMKLK-UHFFFAOYSA-N
XLogP4.34
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,3-dimethoxyphenyl)ethyl]-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 3518744
1-(2-methyl-6-propan-2-ylphenyl)-3-(2-quinolin-8-yloxyethyl)urea
CID 112976043
1-[2-(3,4-difluorophenoxy)ethyl]-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 112976378
1-[2-(2,3-dimethoxyphenoxy)ethyl]-3-(4-fluorophenyl)urea
CID 112975532
1-[2-(2,3-dimethylphenoxy)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 112973925
3-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 28510886
1-[2-(2,3-dimethoxyphenoxy)ethyl]-3-(4-ethylphenyl)urea
CID 112975521
1-butyl-3-[2-(2,3-dimethoxyphenoxy)ethyl]urea
CID 112975433
1-(2,2-dimethoxyethyl)-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 3743280
1-[2-(2-methoxyphenoxy)ethyl]-3-(2-methylphenyl)urea
CID 112971428
2-methoxy-3-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 106109616
1-(2,5-dimethylphenyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]urea
CID 112972269

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dimethoxyphenoxy)ethyl]-3-(2-methyl-6-propan-2-ylphenyl)urea?
The IUPAC name of 1-[2-(2,3-dimethoxyphenoxy)ethyl]-3-(2-methyl-6-propan-2-ylphenyl)urea (CID 112975528) is 1-[2-(2,3-dimethoxyphenoxy)ethyl]-3-(2-methyl-6-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-[2-(2,3-dimethoxyphenoxy)ethyl]-3-(2-methyl-6-propan-2-ylphenyl)urea?
The canonical SMILES for 1-[2-(2,3-dimethoxyphenoxy)ethyl]-3-(2-methyl-6-propan-2-ylphenyl)urea is COc1cccc(OCCNC(=O)Nc2c(C)cccc2C(C)C)c1OC.
What is the InChIKey of 1-[2-(2,3-dimethoxyphenoxy)ethyl]-3-(2-methyl-6-propan-2-ylphenyl)urea?
The InChIKey is CPBORWNAQHMKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-14(2)16-9-6-8-15(3)19(16)23-21(24)22-12-13-27-18-11-7-10-17(25-4)20(18)26-5/h6-11,14H,12-13H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-[2-(2,3-dimethoxyphenoxy)ethyl]-3-(2-methyl-6-propan-2-ylphenyl)urea?
1-[2-(2,3-dimethoxyphenoxy)ethyl]-3-(2-methyl-6-propan-2-ylphenyl)urea has a molecular weight of 372.47 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dimethoxyphenoxy)ethyl]-3-(2-methyl-6-propan-2-ylphenyl)urea is sourced from PubChem (CID 112975528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).