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

C18H23N3O2 — CID 112974576

IUPAC1-(pyridin-2-ylmethyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea
SMILESCc1cc(C)c(OCCNC(=O)NCc2ccccn2)c(C)c1
InChIInChI=1S/C18H23N3O2/c1-13-10-14(2)17(15(3)11-13)23-9-8-20-18(22)21-12-16-6-4-5-7-19-16/h4-7,10-11H,8-9,12H2,1-3H3,(H2,20,21,22)
InChIKeyFXJNMFMSIHFUGP-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.89
Rot. Bonds6

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

1-(pyridin-2-ylmethyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea (PubChem CID 112974576) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-(pyridin-2-ylmethyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-(pyridin-2-ylmethyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea
PubChem CID112974576
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name1-(pyridin-2-ylmethyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea
SMILESCc1cc(C)c(OCCNC(=O)NCc2ccccn2)c(C)c1
InChIInChI=1S/C18H23N3O2/c1-13-10-14(2)17(15(3)11-13)23-9-8-20-18(22)21-12-16-6-4-5-7-19-16/h4-7,10-11H,8-9,12H2,1-3H3,(H2,20,21,22)
InChIKeyFXJNMFMSIHFUGP-UHFFFAOYSA-N
XLogP2.89
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.89
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-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-(pyridin-2-ylmethyl)urea
CID 112977163
1-[(2-chlorophenyl)methyl]-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea
CID 112974570
1-propyl-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea
CID 112974537
1-[(2,4-dimethylphenoxy)methyl]-3-(pyridin-2-ylmethyl)urea
CID 108870672
N-(pyridin-2-ylmethyl)-2-(2,4,6-trimethylphenyl)acetamide
CID 110767858
2-methyl-N-[2-(pyridin-2-ylmethylcarbamoylamino)ethyl]propanamide
CID 47126081
1-[2-(4-methoxyphenoxy)ethyl]-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea
CID 112974607
2-(4-chloro-2,6-dimethylphenoxy)-N-(pyridin-2-ylmethyl)acetamide
CID 9414673
3-(2,5-dimethylphenoxy)-N-(pyridin-2-ylmethyl)propanamide
CID 8880667
1-(3-hydroxy-3-phenylpropyl)-3-(pyridin-2-ylmethyl)urea
CID 111470925
3-(2,6-dimethylanilino)-N-(pyridin-2-ylmethyl)propanamide
CID 109023214
1-(3-chlorophenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea
CID 112974633

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-2-ylmethyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea?
The IUPAC name of 1-(pyridin-2-ylmethyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea (CID 112974576) is 1-(pyridin-2-ylmethyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea.
What is the SMILES notation for 1-(pyridin-2-ylmethyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea?
The canonical SMILES for 1-(pyridin-2-ylmethyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea is Cc1cc(C)c(OCCNC(=O)NCc2ccccn2)c(C)c1.
What is the InChIKey of 1-(pyridin-2-ylmethyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea?
The InChIKey is FXJNMFMSIHFUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-13-10-14(2)17(15(3)11-13)23-9-8-20-18(22)21-12-16-6-4-5-7-19-16/h4-7,10-11H,8-9,12H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-(pyridin-2-ylmethyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea?
1-(pyridin-2-ylmethyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea has a molecular weight of 313.40 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-2-ylmethyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea is sourced from PubChem (CID 112974576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).