2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-methyl-3-oxobutyl)acetamide

C17H22N4O3 — CID 20662942

IUPAC2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-methyl-3-oxobutyl)acetamide
SMILES[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NCC(C)C(C)=O)C2)cc1
InChIInChI=1S/C17H22N4O3/c1-10(11(2)22)9-20-16(23)8-14-7-15(21-24-14)12-3-5-13(6-4-12)17(18)19/h3-6,10,14H,7-9H2,1-2H3,(H3,18,19)(H,20,23)
InChIKeyRBLXZDOZPULGFV-UHFFFAOYSA-N
MW330.39 g/mol
LogP1.20
Rot. Bonds7

About 2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-methyl-3-oxobutyl)acetamide

2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-methyl-3-oxobutyl)acetamide (PubChem CID 20662942) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-methyl-3-oxobutyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-methyl-3-oxobutyl)acetamide
PubChem CID20662942
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-methyl-3-oxobutyl)acetamide
SMILES[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NCC(C)C(C)=O)C2)cc1
InChIInChI=1S/C17H22N4O3/c1-10(11(2)22)9-20-16(23)8-14-7-15(21-24-14)12-3-5-13(6-4-12)17(18)19/h3-6,10,14H,7-9H2,1-2H3,(H3,18,19)(H,20,23)
InChIKeyRBLXZDOZPULGFV-UHFFFAOYSA-N
XLogP1.20
TPSA117.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-methyl-3-oxobutyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-methyl-3-oxobutyl)acetamide?
The IUPAC name of 2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-methyl-3-oxobutyl)acetamide (CID 20662942) is 2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-methyl-3-oxobutyl)acetamide.
What is the SMILES notation for 2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-methyl-3-oxobutyl)acetamide?
The canonical SMILES for 2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-methyl-3-oxobutyl)acetamide is [H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NCC(C)C(C)=O)C2)cc1.
What is the InChIKey of 2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-methyl-3-oxobutyl)acetamide?
The InChIKey is RBLXZDOZPULGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-10(11(2)22)9-20-16(23)8-14-7-15(21-24-14)12-3-5-13(6-4-12)17(18)19/h3-6,10,14H,7-9H2,1-2H3,(H3,18,19)(H,20,23).
What are the key properties of 2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-methyl-3-oxobutyl)acetamide?
2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-methyl-3-oxobutyl)acetamide has a molecular weight of 330.39 g/mol, XLogP of 1.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-methyl-3-oxobutyl)acetamide is sourced from PubChem (CID 20662942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).