1-[[(4R,5R)-2-(4-aminophenyl)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea

C25H35N3O3 — CID 54115352

About 1-[[(4R,5R)-2-(4-aminophenyl)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea

1-[[(4R,5R)-2-(4-aminophenyl)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 54115352) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is 1-[[(4R,5R)-2-(4-aminophenyl)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[[(4R,5R)-2-(4-aminophenyl)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
• PubChem CID: 54115352
• Molecular Formula: C25H35N3O3
• Molecular Weight: 425.57 g/mol
• Exact Mass: 425.27
• IUPAC Name: 1-[[(4R,5R)-2-(4-aminophenyl)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
• SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(N)cc2)O[C@H](C)[C@@H](C)O1
• InChI: InChI=1S/C25H35N3O3/c1-15(2)21-8-7-9-22(16(3)4)23(21)28-24(29)27-14-25(30-17(5)18(6)31-25)19-10-12-20(26)13-11-19/h7-13,15-18H,14,26H2,1-6H3,(H2,27,28,29)/t17-,18-/m1/s1
• InChIKey: NJYSTNOUSQBETB-QZTJIDSGSA-N
• XLogP: 5.31
• TPSA: 85.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.57
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[(4R,5R)-2-(4-aminophenyl)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?

The IUPAC name of 1-[[(4R,5R)-2-(4-aminophenyl)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea (CID 54115352) is 1-[[(4R,5R)-2-(4-aminophenyl)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea.

What is the SMILES notation for 1-[[(4R,5R)-2-(4-aminophenyl)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?

The canonical SMILES for 1-[[(4R,5R)-2-(4-aminophenyl)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(N)cc2)O[C@H](C)[C@@H](C)O1.

What is the InChIKey of 1-[[(4R,5R)-2-(4-aminophenyl)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?

The InChIKey is NJYSTNOUSQBETB-QZTJIDSGSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-15(2)21-8-7-9-22(16(3)4)23(21)28-24(29)27-14-25(30-17(5)18(6)31-25)19-10-12-20(26)13-11-19/h7-13,15-18H,14,26H2,1-6H3,(H2,27,28,29)/t17-,18-/m1/s1.

What are the key properties of 1-[[(4R,5R)-2-(4-aminophenyl)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?

1-[[(4R,5R)-2-(4-aminophenyl)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 425.57 g/mol, XLogP of 5.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(4R,5R)-2-(4-aminophenyl)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 54115352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).