3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione

C29H43N3O4 — CID 11720233

About 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione

3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione (PubChem CID 11720233) has the molecular formula C29H43N3O4 and a molecular weight of 497.68 g/mol. Its IUPAC name is 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
• PubChem CID: 11720233
• Molecular Formula: C29H43N3O4
• Molecular Weight: 497.68 g/mol
• Exact Mass: 497.33
• IUPAC Name: 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
• SMILES: COCCCOC(c1ccccc1)C1CCCN(c2c(NC(CN)CC3CCCCC3)c(=O)c2=O)C1
• InChI: InChI=1S/C29H43N3O4/c1-35-16-9-17-36-29(22-12-6-3-7-13-22)23-14-8-15-32(20-23)26-25(27(33)28(26)34)31-24(19-30)18-21-10-4-2-5-11-21/h3,6-7,12-13,21,23-24,29,31H,2,4-5,8-11,14-20,30H2,1H3
• InChIKey: FYIBERUOPFLGHF-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 93.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.68
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione (CID 11720233) is 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione is COCCCOC(c1ccccc1)C1CCCN(c2c(NC(CN)CC3CCCCC3)c(=O)c2=O)C1.

What is the InChIKey of 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?

The InChIKey is FYIBERUOPFLGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O4/c1-35-16-9-17-36-29(22-12-6-3-7-13-22)23-14-8-15-32(20-23)26-25(27(33)28(26)34)31-24(19-30)18-21-10-4-2-5-11-21/h3,6-7,12-13,21,23-24,29,31H,2,4-5,8-11,14-20,30H2,1H3.

What are the key properties of 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?

3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 497.68 g/mol, XLogP of 4.00, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 11720233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).