3-(3,4-dimethoxyphenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea

C18H26N4O3 — CID 53029162

IUPAC3-(3,4-dimethoxyphenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
SMILESCOc1ccc(NC(=O)N(C)CCc2c(C)nn(C)c2C)cc1OC
InChIInChI=1S/C18H26N4O3/c1-12-15(13(2)22(4)20-12)9-10-21(3)18(23)19-14-7-8-16(24-5)17(11-14)25-6/h7-8,11H,9-10H2,1-6H3,(H,19,23)
InChIKeyPIIQLTVMANCKFB-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.76
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea

3-(3,4-dimethoxyphenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea (PubChem CID 53029162) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
PubChem CID53029162
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name3-(3,4-dimethoxyphenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
SMILESCOc1ccc(NC(=O)N(C)CCc2c(C)nn(C)c2C)cc1OC
InChIInChI=1S/C18H26N4O3/c1-12-15(13(2)22(4)20-12)9-10-21(3)18(23)19-14-7-8-16(24-5)17(11-14)25-6/h7-8,11H,9-10H2,1-6H3,(H,19,23)
InChIKeyPIIQLTVMANCKFB-UHFFFAOYSA-N
XLogP2.76
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea (CID 53029162) is 3-(3,4-dimethoxyphenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea is COc1ccc(NC(=O)N(C)CCc2c(C)nn(C)c2C)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The InChIKey is PIIQLTVMANCKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-12-15(13(2)22(4)20-12)9-10-21(3)18(23)19-14-7-8-16(24-5)17(11-14)25-6/h7-8,11H,9-10H2,1-6H3,(H,19,23).
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
3-(3,4-dimethoxyphenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea has a molecular weight of 346.43 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 53029162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).