1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]urea

C28H31N3O4 — CID 68531834

About 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]urea

1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]urea (PubChem CID 68531834) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]urea.

Molecular Properties

• Compound Name: 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]urea
• PubChem CID: 68531834
• Molecular Formula: C28H31N3O4
• Molecular Weight: 473.57 g/mol
• Exact Mass: 473.23
• IUPAC Name: 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]urea
• SMILES: CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)NCC(Cc1ccccc1)C1=COCO1
• InChI: InChI=1S/C28H31N3O4/c1-28(2,3)22-12-7-8-14-24(22)35-26-23(13-9-15-29-26)31-27(32)30-17-21(25-18-33-19-34-25)16-20-10-5-4-6-11-20/h4-15,18,21H,16-17,19H2,1-3H3,(H2,30,31,32)
• InChIKey: GEOCOFSDDKPCHU-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 81.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.57
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]urea?

The IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]urea (CID 68531834) is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]urea.

What is the SMILES notation for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]urea?

The canonical SMILES for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]urea is CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)NCC(Cc1ccccc1)C1=COCO1.

What is the InChIKey of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]urea?

The InChIKey is GEOCOFSDDKPCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-28(2,3)22-12-7-8-14-24(22)35-26-23(13-9-15-29-26)31-27(32)30-17-21(25-18-33-19-34-25)16-20-10-5-4-6-11-20/h4-15,18,21H,16-17,19H2,1-3H3,(H2,30,31,32).

What are the key properties of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]urea?

1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]urea has a molecular weight of 473.57 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]urea is sourced from PubChem (CID 68531834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).