1-[4-(4-aminobutoxy)phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea

C26H32N4O3 — CID 68533711

About 1-[4-(4-aminobutoxy)phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea

1-[4-(4-aminobutoxy)phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea (PubChem CID 68533711) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-[4-(4-aminobutoxy)phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[4-(4-aminobutoxy)phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
• PubChem CID: 68533711
• Molecular Formula: C26H32N4O3
• Molecular Weight: 448.57 g/mol
• Exact Mass: 448.25
• IUPAC Name: 1-[4-(4-aminobutoxy)phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
• SMILES: CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OCCCCN)cc1
• InChI: InChI=1S/C26H32N4O3/c1-26(2,3)21-9-4-5-11-23(21)33-24-22(10-8-17-28-24)30-25(31)29-19-12-14-20(15-13-19)32-18-7-6-16-27/h4-5,8-15,17H,6-7,16,18,27H2,1-3H3,(H2,29,30,31)
• InChIKey: AACVPJMJHCQHOD-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 98.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.57
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminobutoxy)phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea?

The IUPAC name of 1-[4-(4-aminobutoxy)phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea (CID 68533711) is 1-[4-(4-aminobutoxy)phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea.

What is the SMILES notation for 1-[4-(4-aminobutoxy)phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea?

The canonical SMILES for 1-[4-(4-aminobutoxy)phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea is CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OCCCCN)cc1.

What is the InChIKey of 1-[4-(4-aminobutoxy)phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea?

The InChIKey is AACVPJMJHCQHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-26(2,3)21-9-4-5-11-23(21)33-24-22(10-8-17-28-24)30-25(31)29-19-12-14-20(15-13-19)32-18-7-6-16-27/h4-5,8-15,17H,6-7,16,18,27H2,1-3H3,(H2,29,30,31).

What are the key properties of 1-[4-(4-aminobutoxy)phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea?

1-[4-(4-aminobutoxy)phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea has a molecular weight of 448.57 g/mol, XLogP of 5.93, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-aminobutoxy)phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea is sourced from PubChem (CID 68533711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).