ethyl 2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hex-2-enoate

C25H41N3O4 — CID 71225689

About ethyl 2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hex-2-enoate

ethyl 2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hex-2-enoate (PubChem CID 71225689) has the molecular formula C25H41N3O4 and a molecular weight of 447.62 g/mol. Its IUPAC name is ethyl 2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hex-2-enoate.

Molecular Properties

• Compound Name: ethyl 2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hex-2-enoate
• PubChem CID: 71225689
• Molecular Formula: C25H41N3O4
• Molecular Weight: 447.62 g/mol
• Exact Mass: 447.31
• IUPAC Name: ethyl 2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hex-2-enoate
• SMILES: CCOC(=O)C(=CC(CC)CNC(=O)OC(C)(C)C)Cc1cn(C2CCC(C)CC2)cn1
• InChI: InChI=1S/C25H41N3O4/c1-7-19(15-26-24(30)32-25(4,5)6)13-20(23(29)31-8-2)14-21-16-28(17-27-21)22-11-9-18(3)10-12-22/h13,16-19,22H,7-12,14-15H2,1-6H3,(H,26,30)
• InChIKey: RHMMYQWIVCIGNZ-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.62
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hex-2-enoate?

The IUPAC name of ethyl 2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hex-2-enoate (CID 71225689) is ethyl 2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hex-2-enoate.

What is the SMILES notation for ethyl 2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hex-2-enoate?

The canonical SMILES for ethyl 2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hex-2-enoate is CCOC(=O)C(=CC(CC)CNC(=O)OC(C)(C)C)Cc1cn(C2CCC(C)CC2)cn1.

What is the InChIKey of ethyl 2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hex-2-enoate?

The InChIKey is RHMMYQWIVCIGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O4/c1-7-19(15-26-24(30)32-25(4,5)6)13-20(23(29)31-8-2)14-21-16-28(17-27-21)22-11-9-18(3)10-12-22/h13,16-19,22H,7-12,14-15H2,1-6H3,(H,26,30).

What are the key properties of ethyl 2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hex-2-enoate?

ethyl 2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hex-2-enoate has a molecular weight of 447.62 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hex-2-enoate is sourced from PubChem (CID 71225689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).