C4Y

C₂₀H₂₄N₄O₂ — CID 121231456

About C4Y

C4Y (PubChem CID 121231456) has the molecular formula C₂₀H₂₄N₄O₂ and a molecular weight of 352.44 g/mol. Its IUPAC name is 1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]urea.

Molecular Properties

• Compound Name: C4Y
• PubChem CID: 121231456
• Molecular Formula: C₂₀H₂₄N₄O₂
• Molecular Weight: 352.44 g/mol
• Exact Mass: 352.19
• IUPAC Name: 1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]urea
• SMILES: Nc1ccc(CNC(=O)NCC(=O)N2CCC[C@@H]2c2ccccc2)cc1
• InChI: InChI=1S/C20H24N4O2/c21-17-10-8-15(9-11-17)13-22-20(26)23-14-19(25)24-12-4-7-18(24)16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-14,21H2,(H2,22,23,26)/t18-/m1/s1
• InChIKey: DBVKUBKWQMJAPI-GOSISDBHSA-N
• XLogP: 2.43
• TPSA: 87.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.44
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of C4Y?

The IUPAC name of C4Y (CID 121231456) is 1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]urea.

What is the SMILES notation for C4Y?

The canonical SMILES for C4Y is Nc1ccc(CNC(=O)NCC(=O)N2CCC[C@@H]2c2ccccc2)cc1.

What is the InChIKey of C4Y?

The InChIKey is DBVKUBKWQMJAPI-GOSISDBHSA-N. The full InChI is InChI=1S/C20H24N4O2/c21-17-10-8-15(9-11-17)13-22-20(26)23-14-19(25)24-12-4-7-18(24)16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-14,21H2,(H2,22,23,26)/t18-/m1/s1.

What are the key properties of C4Y?

C4Y has a molecular weight of 352.44 g/mol, XLogP of 2.43, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for C4Y is sourced from PubChem (CID 121231456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121231456 — identifiers, structure, computed properties (public domain)

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