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

C18H23N3O2 — CID 112974281

IUPAC1-(pyridin-3-ylmethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
SMILESCc1ccc(C)c(OCCNC(=O)NCc2cccnc2)c1C
InChIInChI=1S/C18H23N3O2/c1-13-6-7-14(2)17(15(13)3)23-10-9-20-18(22)21-12-16-5-4-8-19-11-16/h4-8,11H,9-10,12H2,1-3H3,(H2,20,21,22)
InChIKeyVFLGBEWQXAOHCJ-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.89
Rot. Bonds6

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

1-(pyridin-3-ylmethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea (PubChem CID 112974281) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-(pyridin-3-ylmethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-(pyridin-3-ylmethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
PubChem CID112974281
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name1-(pyridin-3-ylmethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
SMILESCc1ccc(C)c(OCCNC(=O)NCc2cccnc2)c1C
InChIInChI=1S/C18H23N3O2/c1-13-6-7-14(2)17(15(13)3)23-10-9-20-18(22)21-12-16-5-4-8-19-11-16/h4-8,11H,9-10,12H2,1-3H3,(H2,20,21,22)
InChIKeyVFLGBEWQXAOHCJ-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-(3,5-dimethylphenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea
CID 60573209
1-[2-(2,3-dimethoxyphenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea
CID 112975469
1-[(4-fluorophenyl)methyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974273
1-[2-(4-bromophenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea
CID 112971288
1-[(2-methylphenyl)methyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974267
1-[(3-methoxy-4-methylphenyl)methyl]-3-(pyridin-3-ylmethyl)urea
CID 60569732
1-[2-(3-methoxyphenyl)ethyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974288
1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)urea
CID 38157149
2-phenyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]acetamide
CID 113101115
1-(2-methylpropyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974246
3-methoxy-N-(pyridin-3-ylmethyl)propanamide
CID 110839174
3-(2,3-dimethylanilino)-N-(pyridin-3-ylmethyl)propanamide
CID 109023524

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-3-ylmethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea?
The IUPAC name of 1-(pyridin-3-ylmethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea (CID 112974281) is 1-(pyridin-3-ylmethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea.
What is the SMILES notation for 1-(pyridin-3-ylmethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea?
The canonical SMILES for 1-(pyridin-3-ylmethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea is Cc1ccc(C)c(OCCNC(=O)NCc2cccnc2)c1C.
What is the InChIKey of 1-(pyridin-3-ylmethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea?
The InChIKey is VFLGBEWQXAOHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-13-6-7-14(2)17(15(13)3)23-10-9-20-18(22)21-12-16-5-4-8-19-11-16/h4-8,11H,9-10,12H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-(pyridin-3-ylmethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea?
1-(pyridin-3-ylmethyl)-3-[2-(2,3,6-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-3-ylmethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea is sourced from PubChem (CID 112974281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).