1-[[4-(diethoxymethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea

C32H43N3O4 — CID 69240666

About 1-[[4-(diethoxymethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea

1-[[4-(diethoxymethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea (PubChem CID 69240666) has the molecular formula C32H43N3O4 and a molecular weight of 533.71 g/mol. Its IUPAC name is 1-[[4-(diethoxymethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea.

Molecular Properties

• Compound Name: 1-[[4-(diethoxymethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea
• PubChem CID: 69240666
• Molecular Formula: C32H43N3O4
• Molecular Weight: 533.71 g/mol
• Exact Mass: 533.33
• IUPAC Name: 1-[[4-(diethoxymethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea
• SMILES: CCOC(OCC)c1ccc(CN(CCCN2CCOCC2)C(=O)NC(C)c2cccc3ccccc23)cc1
• InChI: InChI=1S/C32H43N3O4/c1-4-38-31(39-5-2)28-16-14-26(15-17-28)24-35(19-9-18-34-20-22-37-23-21-34)32(36)33-25(3)29-13-8-11-27-10-6-7-12-30(27)29/h6-8,10-17,25,31H,4-5,9,18-24H2,1-3H3,(H,33,36)
• InChIKey: URKXGKILQSGSLO-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 63.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.71
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(diethoxymethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea?

The IUPAC name of 1-[[4-(diethoxymethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea (CID 69240666) is 1-[[4-(diethoxymethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea.

What is the SMILES notation for 1-[[4-(diethoxymethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea?

The canonical SMILES for 1-[[4-(diethoxymethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea is CCOC(OCC)c1ccc(CN(CCCN2CCOCC2)C(=O)NC(C)c2cccc3ccccc23)cc1.

What is the InChIKey of 1-[[4-(diethoxymethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea?

The InChIKey is URKXGKILQSGSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O4/c1-4-38-31(39-5-2)28-16-14-26(15-17-28)24-35(19-9-18-34-20-22-37-23-21-34)32(36)33-25(3)29-13-8-11-27-10-6-7-12-30(27)29/h6-8,10-17,25,31H,4-5,9,18-24H2,1-3H3,(H,33,36).

What are the key properties of 1-[[4-(diethoxymethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea?

1-[[4-(diethoxymethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea has a molecular weight of 533.71 g/mol, XLogP of 5.91, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(diethoxymethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea is sourced from PubChem (CID 69240666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).