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

C29H42FN3O4 — CID 11627695

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

3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(2-fluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione (PubChem CID 11627695) has the molecular formula C29H42FN3O4 and a molecular weight of 515.67 g/mol. Its IUPAC name is 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(2-fluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(2-fluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
• PubChem CID: 11627695
• Molecular Formula: C29H42FN3O4
• Molecular Weight: 515.67 g/mol
• Exact Mass: 515.32
• IUPAC Name: 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(2-fluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
• SMILES: COCCCOC(c1ccccc1F)C1CCCN(c2c(NC(CN)CC3CCCCC3)c(=O)c2=O)C1
• InChI: InChI=1S/C29H42FN3O4/c1-36-15-8-16-37-29(23-12-5-6-13-24(23)30)21-11-7-14-33(19-21)26-25(27(34)28(26)35)32-22(18-31)17-20-9-3-2-4-10-20/h5-6,12-13,20-22,29,32H,2-4,7-11,14-19,31H2,1H3
• InChIKey: DSOGBIDYVWSSJI-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 93.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.67
LogP ≤ 5	4.14
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-[(2-fluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(2-fluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione (CID 11627695) is 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(2-fluorophenyl)-(3-methoxypropoxy)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-[(2-fluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(2-fluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione is COCCCOC(c1ccccc1F)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-[(2-fluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?

The InChIKey is DSOGBIDYVWSSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42FN3O4/c1-36-15-8-16-37-29(23-12-5-6-13-24(23)30)21-11-7-14-33(19-21)26-25(27(34)28(26)35)32-22(18-31)17-20-9-3-2-4-10-20/h5-6,12-13,20-22,29,32H,2-4,7-11,14-19,31H2,1H3.

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

3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(2-fluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 515.67 g/mol, XLogP of 4.14, 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-[(2-fluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 11627695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).