3-[4-[N-(2-methoxyethyl)-N-methylcarbamimidoyl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxamide

C16H22N4O3 — CID 68865361

IUPAC3-[4-[N-(2-methoxyethyl)-N-methylcarbamimidoyl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxamide
SMILES[H]/N=C(/c1ccc(C2=NOC(C)(C(N)=O)C2)cc1)N(C)CCOC
InChIInChI=1S/C16H22N4O3/c1-16(15(18)21)10-13(19-23-16)11-4-6-12(7-5-11)14(17)20(2)8-9-22-3/h4-7,17H,8-10H2,1-3H3,(H2,18,21)/b17-14-
InChIKeyWLLQEZUSPOOFSB-VKAVYKQESA-N
MW318.38 g/mol
LogP0.96
Rot. Bonds6

About 3-[4-[N-(2-methoxyethyl)-N-methylcarbamimidoyl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxamide

3-[4-[N-(2-methoxyethyl)-N-methylcarbamimidoyl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxamide (PubChem CID 68865361) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 3-[4-[N-(2-methoxyethyl)-N-methylcarbamimidoyl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-[4-[N-(2-methoxyethyl)-N-methylcarbamimidoyl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxamide
PubChem CID68865361
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name3-[4-[N-(2-methoxyethyl)-N-methylcarbamimidoyl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxamide
SMILES[H]/N=C(/c1ccc(C2=NOC(C)(C(N)=O)C2)cc1)N(C)CCOC
InChIInChI=1S/C16H22N4O3/c1-16(15(18)21)10-13(19-23-16)11-4-6-12(7-5-11)14(17)20(2)8-9-22-3/h4-7,17H,8-10H2,1-3H3,(H2,18,21)/b17-14-
InChIKeyWLLQEZUSPOOFSB-VKAVYKQESA-N
XLogP0.96
TPSA101.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.96
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-[N-(2-methoxyethyl)-N-methylcarbamimidoyl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-[4-[N-(2-methoxyethyl)-N-methylcarbamimidoyl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxamide (CID 68865361) is 3-[4-[N-(2-methoxyethyl)-N-methylcarbamimidoyl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-[4-[N-(2-methoxyethyl)-N-methylcarbamimidoyl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-[4-[N-(2-methoxyethyl)-N-methylcarbamimidoyl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxamide is [H]/N=C(/c1ccc(C2=NOC(C)(C(N)=O)C2)cc1)N(C)CCOC.
What is the InChIKey of 3-[4-[N-(2-methoxyethyl)-N-methylcarbamimidoyl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxamide?
The InChIKey is WLLQEZUSPOOFSB-VKAVYKQESA-N. The full InChI is InChI=1S/C16H22N4O3/c1-16(15(18)21)10-13(19-23-16)11-4-6-12(7-5-11)14(17)20(2)8-9-22-3/h4-7,17H,8-10H2,1-3H3,(H2,18,21)/b17-14-.
What are the key properties of 3-[4-[N-(2-methoxyethyl)-N-methylcarbamimidoyl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxamide?
3-[4-[N-(2-methoxyethyl)-N-methylcarbamimidoyl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxamide has a molecular weight of 318.38 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[N-(2-methoxyethyl)-N-methylcarbamimidoyl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 68865361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).