1-methyl-1-(2-pyridin-4-ylethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea

C20H27N3O2 — CID 112974290

IUPAC1-methyl-1-(2-pyridin-4-ylethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
SMILESCc1ccc(C)c(OCCNC(=O)N(C)CCc2ccncc2)c1C
InChIInChI=1S/C20H27N3O2/c1-15-5-6-16(2)19(17(15)3)25-14-12-22-20(24)23(4)13-9-18-7-10-21-11-8-18/h5-8,10-11H,9,12-14H2,1-4H3,(H,22,24)
InChIKeyUGRJWGYZVVKLFE-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.27
Rot. Bonds7

About 1-methyl-1-(2-pyridin-4-ylethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea

1-methyl-1-(2-pyridin-4-ylethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea (PubChem CID 112974290) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 1-methyl-1-(2-pyridin-4-ylethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-methyl-1-(2-pyridin-4-ylethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
PubChem CID112974290
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name1-methyl-1-(2-pyridin-4-ylethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
SMILESCc1ccc(C)c(OCCNC(=O)N(C)CCc2ccncc2)c1C
InChIInChI=1S/C20H27N3O2/c1-15-5-6-16(2)19(17(15)3)25-14-12-22-20(24)23(4)13-9-18-7-10-21-11-8-18/h5-8,10-11H,9,12-14H2,1-4H3,(H,22,24)
InChIKeyUGRJWGYZVVKLFE-UHFFFAOYSA-N
XLogP3.27
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-bromophenoxy)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea
CID 112971297
3-[2-(4-tert-butylphenoxy)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea
CID 112972848
1-methyl-1-phenyl-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974328
2-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]acetic acid
CID 60914415
1-[2-(dimethylamino)ethyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974258
2-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]propanamide
CID 113101086
1-methyl-1-(2-pyridin-4-ylethyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 108989235
3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea
CID 113217368
3-[2-(3-chlorophenyl)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea
CID 108989264
(2S)-2-hydroxy-3-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]propanoic acid
CID 107838620
1-benzyl-1-propan-2-yl-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974315
1-(pyridin-3-ylmethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974281

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(2-pyridin-4-ylethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea?
The IUPAC name of 1-methyl-1-(2-pyridin-4-ylethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea (CID 112974290) is 1-methyl-1-(2-pyridin-4-ylethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea.
What is the SMILES notation for 1-methyl-1-(2-pyridin-4-ylethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea?
The canonical SMILES for 1-methyl-1-(2-pyridin-4-ylethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea is Cc1ccc(C)c(OCCNC(=O)N(C)CCc2ccncc2)c1C.
What is the InChIKey of 1-methyl-1-(2-pyridin-4-ylethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea?
The InChIKey is UGRJWGYZVVKLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-15-5-6-16(2)19(17(15)3)25-14-12-22-20(24)23(4)13-9-18-7-10-21-11-8-18/h5-8,10-11H,9,12-14H2,1-4H3,(H,22,24).
What are the key properties of 1-methyl-1-(2-pyridin-4-ylethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea?
1-methyl-1-(2-pyridin-4-ylethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea has a molecular weight of 341.46 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(2-pyridin-4-ylethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea is sourced from PubChem (CID 112974290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).