methyl 4-[cyclohexyl-[2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]amino]-3-nitrobenzoate

C26H33N3O6 — CID 24773239

About methyl 4-[cyclohexyl-[2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]amino]-3-nitrobenzoate

methyl 4-[cyclohexyl-[2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]amino]-3-nitrobenzoate (PubChem CID 24773239) has the molecular formula C26H33N3O6 and a molecular weight of 483.57 g/mol. Its IUPAC name is methyl 4-[cyclohexyl-[2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]amino]-3-nitrobenzoate.

Molecular Properties

• Compound Name: methyl 4-[cyclohexyl-[2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]amino]-3-nitrobenzoate
• PubChem CID: 24773239
• Molecular Formula: C26H33N3O6
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.24
• IUPAC Name: methyl 4-[cyclohexyl-[2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]amino]-3-nitrobenzoate
• SMILES: COC(=O)c1ccc(N(C2CCCCC2)C(C(=O)NC2CCCCC2)c2ccco2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C26H33N3O6/c1-34-26(31)18-14-15-21(22(17-18)29(32)33)28(20-11-6-3-7-12-20)24(23-13-8-16-35-23)25(30)27-19-9-4-2-5-10-19/h8,13-17,19-20,24H,2-7,9-12H2,1H3,(H,27,30)
• InChIKey: RSEUJYKZILJKAH-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 114.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[cyclohexyl-[2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]amino]-3-nitrobenzoate?

The IUPAC name of methyl 4-[cyclohexyl-[2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]amino]-3-nitrobenzoate (CID 24773239) is methyl 4-[cyclohexyl-[2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]amino]-3-nitrobenzoate.

What is the SMILES notation for methyl 4-[cyclohexyl-[2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]amino]-3-nitrobenzoate?

The canonical SMILES for methyl 4-[cyclohexyl-[2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]amino]-3-nitrobenzoate is COC(=O)c1ccc(N(C2CCCCC2)C(C(=O)NC2CCCCC2)c2ccco2)c([N+](=O)[O-])c1.

What is the InChIKey of methyl 4-[cyclohexyl-[2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]amino]-3-nitrobenzoate?

The InChIKey is RSEUJYKZILJKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O6/c1-34-26(31)18-14-15-21(22(17-18)29(32)33)28(20-11-6-3-7-12-20)24(23-13-8-16-35-23)25(30)27-19-9-4-2-5-10-19/h8,13-17,19-20,24H,2-7,9-12H2,1H3,(H,27,30).

What are the key properties of methyl 4-[cyclohexyl-[2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]amino]-3-nitrobenzoate?

methyl 4-[cyclohexyl-[2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]amino]-3-nitrobenzoate has a molecular weight of 483.57 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[cyclohexyl-[2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]amino]-3-nitrobenzoate is sourced from PubChem (CID 24773239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).