2-[[N-(3-ethoxypropyl)-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C21H31N5O3 — CID 111591727

About 2-[[N-(3-ethoxypropyl)-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N-(3-ethoxypropyl)-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111591727) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[[N-(3-ethoxypropyl)-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[[N-(3-ethoxypropyl)-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
• PubChem CID: 111591727
• Molecular Formula: C21H31N5O3
• Molecular Weight: 401.51 g/mol
• Exact Mass: 401.24
• IUPAC Name: 2-[[N-(3-ethoxypropyl)-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
• SMILES: CCOCCCN/C(=N\Cc1coc(-c2ccc(C)cc2)n1)NCC(=O)N(C)C
• InChI: InChI=1S/C21H31N5O3/c1-5-28-12-6-11-22-21(24-14-19(27)26(3)4)23-13-18-15-29-20(25-18)17-9-7-16(2)8-10-17/h7-10,15H,5-6,11-14H2,1-4H3,(H2,22,23,24)
• InChIKey: OOALEBCCHSNDBK-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 91.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.51
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[N-(3-ethoxypropyl)-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?

The IUPAC name of 2-[[N-(3-ethoxypropyl)-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 111591727) is 2-[[N-(3-ethoxypropyl)-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[[N-(3-ethoxypropyl)-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?

The canonical SMILES for 2-[[N-(3-ethoxypropyl)-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is CCOCCCN/C(=N\Cc1coc(-c2ccc(C)cc2)n1)NCC(=O)N(C)C.

What is the InChIKey of 2-[[N-(3-ethoxypropyl)-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?

The InChIKey is OOALEBCCHSNDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-5-28-12-6-11-22-21(24-14-19(27)26(3)4)23-13-18-15-29-20(25-18)17-9-7-16(2)8-10-17/h7-10,15H,5-6,11-14H2,1-4H3,(H2,22,23,24).

What are the key properties of 2-[[N-(3-ethoxypropyl)-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?

2-[[N-(3-ethoxypropyl)-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 401.51 g/mol, XLogP of 2.20, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N-(3-ethoxypropyl)-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111591727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).