N-[2-[[N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methylcarbamimidoyl]amino]ethyl]-4-hydroxybenzamide

C20H30N4O3 — CID 119154556

About N-[2-[[N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methylcarbamimidoyl]amino]ethyl]-4-hydroxybenzamide

N-[2-[[N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methylcarbamimidoyl]amino]ethyl]-4-hydroxybenzamide (PubChem CID 119154556) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is N-[2-[[N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methylcarbamimidoyl]amino]ethyl]-4-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[2-[[N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methylcarbamimidoyl]amino]ethyl]-4-hydroxybenzamide
• PubChem CID: 119154556
• Molecular Formula: C20H30N4O3
• Molecular Weight: 374.49 g/mol
• Exact Mass: 374.23
• IUPAC Name: N-[2-[[N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methylcarbamimidoyl]amino]ethyl]-4-hydroxybenzamide
• SMILES: C/N=C(\NCCNC(=O)c1ccc(O)cc1)NC1C2CCCOC2C1(C)C
• InChI: InChI=1S/C20H30N4O3/c1-20(2)16(15-5-4-12-27-17(15)20)24-19(21-3)23-11-10-22-18(26)13-6-8-14(25)9-7-13/h6-9,15-17,25H,4-5,10-12H2,1-3H3,(H,22,26)(H2,21,23,24)
• InChIKey: ZFIJFDXIZWSVCM-UHFFFAOYSA-N
• XLogP: 1.49
• TPSA: 94.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.49
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

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 N-[2-[[N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methylcarbamimidoyl]amino]ethyl]-4-hydroxybenzamide?

The IUPAC name of N-[2-[[N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methylcarbamimidoyl]amino]ethyl]-4-hydroxybenzamide (CID 119154556) is N-[2-[[N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methylcarbamimidoyl]amino]ethyl]-4-hydroxybenzamide.

What is the SMILES notation for N-[2-[[N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methylcarbamimidoyl]amino]ethyl]-4-hydroxybenzamide?

The canonical SMILES for N-[2-[[N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methylcarbamimidoyl]amino]ethyl]-4-hydroxybenzamide is C/N=C(\NCCNC(=O)c1ccc(O)cc1)NC1C2CCCOC2C1(C)C.

What is the InChIKey of N-[2-[[N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methylcarbamimidoyl]amino]ethyl]-4-hydroxybenzamide?

The InChIKey is ZFIJFDXIZWSVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-20(2)16(15-5-4-12-27-17(15)20)24-19(21-3)23-11-10-22-18(26)13-6-8-14(25)9-7-13/h6-9,15-17,25H,4-5,10-12H2,1-3H3,(H,22,26)(H2,21,23,24).

What are the key properties of N-[2-[[N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methylcarbamimidoyl]amino]ethyl]-4-hydroxybenzamide?

N-[2-[[N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methylcarbamimidoyl]amino]ethyl]-4-hydroxybenzamide has a molecular weight of 374.49 g/mol, XLogP of 1.49, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methylcarbamimidoyl]amino]ethyl]-4-hydroxybenzamide is sourced from PubChem (CID 119154556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).