1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(2-methyl-6-propan-2-ylphenyl)urea

C22H30N2O3 — CID 55696677

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(2-methyl-6-propan-2-ylphenyl)urea
SMILESCOc1ccc(CCN(C)C(=O)Nc2c(C)cccc2C(C)C)cc1OC
InChIInChI=1S/C22H30N2O3/c1-15(2)18-9-7-8-16(3)21(18)23-22(25)24(4)13-12-17-10-11-19(26-5)20(14-17)27-6/h7-11,14-15H,12-13H2,1-6H3,(H,23,25)
InChIKeyOQPVYIATAHJJFX-UHFFFAOYSA-N
MW370.49 g/mol
LogP4.84
Rot. Bonds7

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(2-methyl-6-propan-2-ylphenyl)urea

1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(2-methyl-6-propan-2-ylphenyl)urea (PubChem CID 55696677) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(2-methyl-6-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(2-methyl-6-propan-2-ylphenyl)urea
PubChem CID55696677
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(2-methyl-6-propan-2-ylphenyl)urea
SMILESCOc1ccc(CCN(C)C(=O)Nc2c(C)cccc2C(C)C)cc1OC
InChIInChI=1S/C22H30N2O3/c1-15(2)18-9-7-8-16(3)21(18)23-22(25)24(4)13-12-17-10-11-19(26-5)20(14-17)27-6/h7-11,14-15H,12-13H2,1-6H3,(H,23,25)
InChIKeyOQPVYIATAHJJFX-UHFFFAOYSA-N
XLogP4.84
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(2-methyl-6-propan-2-ylphenyl)urea?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(2-methyl-6-propan-2-ylphenyl)urea (CID 55696677) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(2-methyl-6-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(2-methyl-6-propan-2-ylphenyl)urea?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(2-methyl-6-propan-2-ylphenyl)urea is COc1ccc(CCN(C)C(=O)Nc2c(C)cccc2C(C)C)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(2-methyl-6-propan-2-ylphenyl)urea?
The InChIKey is OQPVYIATAHJJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-15(2)18-9-7-8-16(3)21(18)23-22(25)24(4)13-12-17-10-11-19(26-5)20(14-17)27-6/h7-11,14-15H,12-13H2,1-6H3,(H,23,25).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(2-methyl-6-propan-2-ylphenyl)urea?
1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(2-methyl-6-propan-2-ylphenyl)urea has a molecular weight of 370.49 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(2-methyl-6-propan-2-ylphenyl)urea is sourced from PubChem (CID 55696677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).