1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-(3-methylbutan-2-yl)urea

C27H34N4O — CID 143698584

About 1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-(3-methylbutan-2-yl)urea

1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-(3-methylbutan-2-yl)urea (PubChem CID 143698584) has the molecular formula C27H34N4O and a molecular weight of 430.60 g/mol. Its IUPAC name is 1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-(3-methylbutan-2-yl)urea.

Molecular Properties

• Compound Name: 1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-(3-methylbutan-2-yl)urea
• PubChem CID: 143698584
• Molecular Formula: C27H34N4O
• Molecular Weight: 430.60 g/mol
• Exact Mass: 430.27
• IUPAC Name: 1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-(3-methylbutan-2-yl)urea
• SMILES: C=C(c1ccc(C)c(NC(=O)NC(C)C(C)C)c1)N1CCC(c2ccc(C#N)cc2)CC1
• InChI: InChI=1S/C27H34N4O/c1-18(2)20(4)29-27(32)30-26-16-25(9-6-19(26)3)21(5)31-14-12-24(13-15-31)23-10-7-22(17-28)8-11-23/h6-11,16,18,20,24H,5,12-15H2,1-4H3,(H2,29,30,32)
• InChIKey: QECCYBCDRDTJMK-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 68.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.60
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-(3-methylbutan-2-yl)urea?

The IUPAC name of 1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-(3-methylbutan-2-yl)urea (CID 143698584) is 1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-(3-methylbutan-2-yl)urea.

What is the SMILES notation for 1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-(3-methylbutan-2-yl)urea?

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

What is the InChIKey of 1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-(3-methylbutan-2-yl)urea?

The InChIKey is QECCYBCDRDTJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O/c1-18(2)20(4)29-27(32)30-26-16-25(9-6-19(26)3)21(5)31-14-12-24(13-15-31)23-10-7-22(17-28)8-11-23/h6-11,16,18,20,24H,5,12-15H2,1-4H3,(H2,29,30,32).

What are the key properties of 1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-(3-methylbutan-2-yl)urea?

1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-(3-methylbutan-2-yl)urea has a molecular weight of 430.60 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 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-methylbutan-2-yl)urea is sourced from PubChem (CID 143698584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).