1-ethanimidoyl-1-[5-methyl-6-(3-propan-2-ylphenoxy)-3-pyridinyl]urea

C18H22N4O2 — CID 123245003

IUPAC1-ethanimidoyl-1-[5-methyl-6-(3-propan-2-ylphenoxy)-3-pyridinyl]urea
SMILES[H]/N=C(\C)N(C(N)=O)c1cnc(Oc2cccc(C(C)C)c2)c(C)c1
InChIInChI=1S/C18H22N4O2/c1-11(2)14-6-5-7-16(9-14)24-17-12(3)8-15(10-21-17)22(13(4)19)18(20)23/h5-11,19H,1-4H3,(H2,20,23)/b19-13+
InChIKeyXGDLIISOBWJSNJ-CPNJWEJPSA-N
MW326.40 g/mol
LogP4.19
Rot. Bonds4

About 1-ethanimidoyl-1-[5-methyl-6-(3-propan-2-ylphenoxy)-3-pyridinyl]urea

1-ethanimidoyl-1-[5-methyl-6-(3-propan-2-ylphenoxy)-3-pyridinyl]urea (PubChem CID 123245003) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-ethanimidoyl-1-[5-methyl-6-(3-propan-2-ylphenoxy)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-ethanimidoyl-1-[5-methyl-6-(3-propan-2-ylphenoxy)-3-pyridinyl]urea
PubChem CID123245003
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name1-ethanimidoyl-1-[5-methyl-6-(3-propan-2-ylphenoxy)-3-pyridinyl]urea
SMILES[H]/N=C(\C)N(C(N)=O)c1cnc(Oc2cccc(C(C)C)c2)c(C)c1
InChIInChI=1S/C18H22N4O2/c1-11(2)14-6-5-7-16(9-14)24-17-12(3)8-15(10-21-17)22(13(4)19)18(20)23/h5-11,19H,1-4H3,(H2,20,23)/b19-13+
InChIKeyXGDLIISOBWJSNJ-CPNJWEJPSA-N
XLogP4.19
TPSA92.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethanimidoyl-1-[5-methyl-6-(3-propan-2-ylphenoxy)-3-pyridinyl]urea?
The IUPAC name of 1-ethanimidoyl-1-[5-methyl-6-(3-propan-2-ylphenoxy)-3-pyridinyl]urea (CID 123245003) is 1-ethanimidoyl-1-[5-methyl-6-(3-propan-2-ylphenoxy)-3-pyridinyl]urea.
What is the SMILES notation for 1-ethanimidoyl-1-[5-methyl-6-(3-propan-2-ylphenoxy)-3-pyridinyl]urea?
The canonical SMILES for 1-ethanimidoyl-1-[5-methyl-6-(3-propan-2-ylphenoxy)-3-pyridinyl]urea is [H]/N=C(\C)N(C(N)=O)c1cnc(Oc2cccc(C(C)C)c2)c(C)c1.
What is the InChIKey of 1-ethanimidoyl-1-[5-methyl-6-(3-propan-2-ylphenoxy)-3-pyridinyl]urea?
The InChIKey is XGDLIISOBWJSNJ-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-11(2)14-6-5-7-16(9-14)24-17-12(3)8-15(10-21-17)22(13(4)19)18(20)23/h5-11,19H,1-4H3,(H2,20,23)/b19-13+.
What are the key properties of 1-ethanimidoyl-1-[5-methyl-6-(3-propan-2-ylphenoxy)-3-pyridinyl]urea?
1-ethanimidoyl-1-[5-methyl-6-(3-propan-2-ylphenoxy)-3-pyridinyl]urea has a molecular weight of 326.40 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethanimidoyl-1-[5-methyl-6-(3-propan-2-ylphenoxy)-3-pyridinyl]urea is sourced from PubChem (CID 123245003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).