1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-[3-(methylamino)propyl]urea;formaldehyde;2-methylpropane

C32H47N5O3 — CID 143698630

About 1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-[3-(methylamino)propyl]urea;formaldehyde;2-methylpropane

1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-[3-(methylamino)propyl]urea;formaldehyde;2-methylpropane (PubChem CID 143698630) has the molecular formula C32H47N5O3 and a molecular weight of 549.76 g/mol. Its IUPAC name is 1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-[3-(methylamino)propyl]urea;formaldehyde;2-methylpropane.

Molecular Properties

• Compound Name: 1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-[3-(methylamino)propyl]urea;formaldehyde;2-methylpropane
• PubChem CID: 143698630
• Molecular Formula: C32H47N5O3
• Molecular Weight: 549.76 g/mol
• Exact Mass: 549.37
• IUPAC Name: 1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-[3-(methylamino)propyl]urea;formaldehyde;2-methylpropane
• SMILES: C=C(c1ccc(C)c(NC(=O)NCCCNC)c1)N1CCC(c2ccc(C#N)cc2)CC1.C=O.C=O.CC(C)C
• InChI: InChI=1S/C26H33N5O.C4H10.2CH2O/c1-19-5-8-24(17-25(19)30-26(32)29-14-4-13-28-3)20(2)31-15-11-23(12-16-31)22-9-6-21(18-27)7-10-22;1-4(2)3;2*1-2/h5-10,17,23,28H,2,4,11-16H2,1,3H3,(H2,29,30,32);4H,1-3H3;2*1H2
• InChIKey: WKXUXFRSAUACQO-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 114.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.76
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-[3-(methylamino)propyl]urea;formaldehyde;2-methylpropane?

The IUPAC name of 1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-[3-(methylamino)propyl]urea;formaldehyde;2-methylpropane (CID 143698630) is 1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-[3-(methylamino)propyl]urea;formaldehyde;2-methylpropane.

What is the SMILES notation for 1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-[3-(methylamino)propyl]urea;formaldehyde;2-methylpropane?

The canonical SMILES for 1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-[3-(methylamino)propyl]urea;formaldehyde;2-methylpropane is C=C(c1ccc(C)c(NC(=O)NCCCNC)c1)N1CCC(c2ccc(C#N)cc2)CC1.C=O.C=O.CC(C)C.

What is the InChIKey of 1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-[3-(methylamino)propyl]urea;formaldehyde;2-methylpropane?

The InChIKey is WKXUXFRSAUACQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O.C4H10.2CH2O/c1-19-5-8-24(17-25(19)30-26(32)29-14-4-13-28-3)20(2)31-15-11-23(12-16-31)22-9-6-21(18-27)7-10-22;1-4(2)3;2*1-2/h5-10,17,23,28H,2,4,11-16H2,1,3H3,(H2,29,30,32);4H,1-3H3;2*1H2.

What are the key properties of 1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-[3-(methylamino)propyl]urea;formaldehyde;2-methylpropane?

1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-[3-(methylamino)propyl]urea;formaldehyde;2-methylpropane has a molecular weight of 549.76 g/mol, XLogP of 5.74, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-[3-(methylamino)propyl]urea;formaldehyde;2-methylpropane is sourced from PubChem (CID 143698630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).