1-cyclopentylidene-3-[(2R)-1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea

C25H37N3O2 — CID 163862166

About 1-cyclopentylidene-3-[(2R)-1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea

1-cyclopentylidene-3-[(2R)-1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea (PubChem CID 163862166) has the molecular formula C25H37N3O2 and a molecular weight of 411.59 g/mol. Its IUPAC name is 1-cyclopentylidene-3-[(2R)-1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea.

Molecular Properties

• Compound Name: 1-cyclopentylidene-3-[(2R)-1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
• PubChem CID: 163862166
• Molecular Formula: C25H37N3O2
• Molecular Weight: 411.59 g/mol
• Exact Mass: 411.29
• IUPAC Name: 1-cyclopentylidene-3-[(2R)-1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
• SMILES: Cc1ccc(C2CCN(C(=O)[C@H](NC(=O)N=C3CCCC3)C(C)C)CC2(C)C)cc1
• InChI: InChI=1S/C25H37N3O2/c1-17(2)22(27-24(30)26-20-8-6-7-9-20)23(29)28-15-14-21(25(4,5)16-28)19-12-10-18(3)11-13-19/h10-13,17,21-22H,6-9,14-16H2,1-5H3,(H,27,30)/t21?,22-/m1/s1
• InChIKey: PDMPXLKXFMRATC-FOIFJWKZSA-N
• XLogP: 5.09
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.59
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentylidene-3-[(2R)-1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea?

The IUPAC name of 1-cyclopentylidene-3-[(2R)-1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea (CID 163862166) is 1-cyclopentylidene-3-[(2R)-1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea.

What is the SMILES notation for 1-cyclopentylidene-3-[(2R)-1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea?

The canonical SMILES for 1-cyclopentylidene-3-[(2R)-1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea is Cc1ccc(C2CCN(C(=O)[C@H](NC(=O)N=C3CCCC3)C(C)C)CC2(C)C)cc1.

What is the InChIKey of 1-cyclopentylidene-3-[(2R)-1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea?

The InChIKey is PDMPXLKXFMRATC-FOIFJWKZSA-N. The full InChI is InChI=1S/C25H37N3O2/c1-17(2)22(27-24(30)26-20-8-6-7-9-20)23(29)28-15-14-21(25(4,5)16-28)19-12-10-18(3)11-13-19/h10-13,17,21-22H,6-9,14-16H2,1-5H3,(H,27,30)/t21?,22-/m1/s1.

What are the key properties of 1-cyclopentylidene-3-[(2R)-1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea?

1-cyclopentylidene-3-[(2R)-1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea has a molecular weight of 411.59 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentylidene-3-[(2R)-1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 163862166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).