1-[[2-[4-(2,5-dihydropyrrol-1-yl)phenyl]-5,5-dimethyl-1,3-dioxan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea

C30H41N3O3 — CID 54047437

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

1-[[2-[4-(2,5-dihydropyrrol-1-yl)phenyl]-5,5-dimethyl-1,3-dioxan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 54047437) has the molecular formula C30H41N3O3 and a molecular weight of 491.68 g/mol. Its IUPAC name is 1-[[2-[4-(2,5-dihydropyrrol-1-yl)phenyl]-5,5-dimethyl-1,3-dioxan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[[2-[4-(2,5-dihydropyrrol-1-yl)phenyl]-5,5-dimethyl-1,3-dioxan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
• PubChem CID: 54047437
• Molecular Formula: C30H41N3O3
• Molecular Weight: 491.68 g/mol
• Exact Mass: 491.31
• IUPAC Name: 1-[[2-[4-(2,5-dihydropyrrol-1-yl)phenyl]-5,5-dimethyl-1,3-dioxan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
• SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(N3CC=CC3)cc2)OCC(C)(C)CO1
• InChI: InChI=1S/C30H41N3O3/c1-21(2)25-10-9-11-26(22(3)4)27(25)32-28(34)31-18-30(35-19-29(5,6)20-36-30)23-12-14-24(15-13-23)33-16-7-8-17-33/h7-15,21-22H,16-20H2,1-6H3,(H2,31,32,34)
• InChIKey: LQNWBHIUQYROPO-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.68
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[[2-[4-(2,5-dihydropyrrol-1-yl)phenyl]-5,5-dimethyl-1,3-dioxan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea (CID 54047437) is 1-[[2-[4-(2,5-dihydropyrrol-1-yl)phenyl]-5,5-dimethyl-1,3-dioxan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea.

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

The canonical SMILES for 1-[[2-[4-(2,5-dihydropyrrol-1-yl)phenyl]-5,5-dimethyl-1,3-dioxan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(N3CC=CC3)cc2)OCC(C)(C)CO1.

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

The InChIKey is LQNWBHIUQYROPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O3/c1-21(2)25-10-9-11-26(22(3)4)27(25)32-28(34)31-18-30(35-19-29(5,6)20-36-30)23-12-14-24(15-13-23)33-16-7-8-17-33/h7-15,21-22H,16-20H2,1-6H3,(H2,31,32,34).

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

1-[[2-[4-(2,5-dihydropyrrol-1-yl)phenyl]-5,5-dimethyl-1,3-dioxan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 491.68 g/mol, XLogP of 6.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[4-(2,5-dihydropyrrol-1-yl)phenyl]-5,5-dimethyl-1,3-dioxan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 54047437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).