3-(4-ethoxyphenyl)-5-methyl-N-[N'-(naphthalen-1-ylmethyl)carbamimidoyl]-1,2-oxazole-4-carboxamide

C25H24N4O3 — CID 15941441

IUPAC3-(4-ethoxyphenyl)-5-methyl-N-[N'-(naphthalen-1-ylmethyl)carbamimidoyl]-1,2-oxazole-4-carboxamide
SMILESCCOc1ccc(-c2noc(C)c2C(=O)N/C(N)=N/Cc2cccc3ccccc23)cc1
InChIInChI=1S/C25H24N4O3/c1-3-31-20-13-11-18(12-14-20)23-22(16(2)32-29-23)24(30)28-25(26)27-15-19-9-6-8-17-7-4-5-10-21(17)19/h4-14H,3,15H2,1-2H3,(H3,26,27,28,30)
InChIKeyRIANKNIJHJKZHN-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.45
Rot. Bonds6

About 3-(4-ethoxyphenyl)-5-methyl-N-[N'-(naphthalen-1-ylmethyl)carbamimidoyl]-1,2-oxazole-4-carboxamide

3-(4-ethoxyphenyl)-5-methyl-N-[N'-(naphthalen-1-ylmethyl)carbamimidoyl]-1,2-oxazole-4-carboxamide (PubChem CID 15941441) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-5-methyl-N-[N'-(naphthalen-1-ylmethyl)carbamimidoyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-5-methyl-N-[N'-(naphthalen-1-ylmethyl)carbamimidoyl]-1,2-oxazole-4-carboxamide
PubChem CID15941441
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name3-(4-ethoxyphenyl)-5-methyl-N-[N'-(naphthalen-1-ylmethyl)carbamimidoyl]-1,2-oxazole-4-carboxamide
SMILESCCOc1ccc(-c2noc(C)c2C(=O)N/C(N)=N/Cc2cccc3ccccc23)cc1
InChIInChI=1S/C25H24N4O3/c1-3-31-20-13-11-18(12-14-20)23-22(16(2)32-29-23)24(30)28-25(26)27-15-19-9-6-8-17-7-4-5-10-21(17)19/h4-14H,3,15H2,1-2H3,(H3,26,27,28,30)
InChIKeyRIANKNIJHJKZHN-UHFFFAOYSA-N
XLogP4.45
TPSA102.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-(4-ethoxyphenyl)-5-methyl-N-[N'-(naphthalen-1-ylmethyl)carbamimidoyl]-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(4-ethoxyphenyl)-5-methyl-N-[N'-(naphthalen-1-ylmethyl)carbamimidoyl]-1,2-oxazole-4-carboxamide (CID 15941441) is 3-(4-ethoxyphenyl)-5-methyl-N-[N'-(naphthalen-1-ylmethyl)carbamimidoyl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(4-ethoxyphenyl)-5-methyl-N-[N'-(naphthalen-1-ylmethyl)carbamimidoyl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(4-ethoxyphenyl)-5-methyl-N-[N'-(naphthalen-1-ylmethyl)carbamimidoyl]-1,2-oxazole-4-carboxamide is CCOc1ccc(-c2noc(C)c2C(=O)N/C(N)=N/Cc2cccc3ccccc23)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-5-methyl-N-[N'-(naphthalen-1-ylmethyl)carbamimidoyl]-1,2-oxazole-4-carboxamide?
The InChIKey is RIANKNIJHJKZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-3-31-20-13-11-18(12-14-20)23-22(16(2)32-29-23)24(30)28-25(26)27-15-19-9-6-8-17-7-4-5-10-21(17)19/h4-14H,3,15H2,1-2H3,(H3,26,27,28,30).
What are the key properties of 3-(4-ethoxyphenyl)-5-methyl-N-[N'-(naphthalen-1-ylmethyl)carbamimidoyl]-1,2-oxazole-4-carboxamide?
3-(4-ethoxyphenyl)-5-methyl-N-[N'-(naphthalen-1-ylmethyl)carbamimidoyl]-1,2-oxazole-4-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-5-methyl-N-[N'-(naphthalen-1-ylmethyl)carbamimidoyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 15941441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).