1-[4-[4-[[bis(2-ethoxyethyl)amino]methyl]phenyl]naphthalen-1-yl]-3-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]urea

C39H48N6O3 — CID 22625826

About 1-[4-[4-[[bis(2-ethoxyethyl)amino]methyl]phenyl]naphthalen-1-yl]-3-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]urea

1-[4-[4-[[bis(2-ethoxyethyl)amino]methyl]phenyl]naphthalen-1-yl]-3-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]urea (PubChem CID 22625826) has the molecular formula C39H48N6O3 and a molecular weight of 648.85 g/mol. Its IUPAC name is 1-[4-[4-[[bis(2-ethoxyethyl)amino]methyl]phenyl]naphthalen-1-yl]-3-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[4-[4-[[bis(2-ethoxyethyl)amino]methyl]phenyl]naphthalen-1-yl]-3-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]urea
• PubChem CID: 22625826
• Molecular Formula: C39H48N6O3
• Molecular Weight: 648.85 g/mol
• Exact Mass: 648.38
• IUPAC Name: 1-[4-[4-[[bis(2-ethoxyethyl)amino]methyl]phenyl]naphthalen-1-yl]-3-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]urea
• SMILES: CCOCCN(CCOCC)Cc1ccc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)nc3)c3ccccc23)cc1
• InChI: InChI=1S/C39H48N6O3/c1-7-47-23-21-44(22-24-48-8-2)27-29-14-16-30(17-15-29)32-19-20-35(34-12-10-9-11-33(32)34)41-38(46)42-37-25-36(39(4,5)6)43-45(37)31-18-13-28(3)40-26-31/h9-20,25-26H,7-8,21-24,27H2,1-6H3,(H2,41,42,46)
• InChIKey: GQIFGAZKGRWEPN-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 93.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.85
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[[bis(2-ethoxyethyl)amino]methyl]phenyl]naphthalen-1-yl]-3-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]urea?

The IUPAC name of 1-[4-[4-[[bis(2-ethoxyethyl)amino]methyl]phenyl]naphthalen-1-yl]-3-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]urea (CID 22625826) is 1-[4-[4-[[bis(2-ethoxyethyl)amino]methyl]phenyl]naphthalen-1-yl]-3-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]urea.

What is the SMILES notation for 1-[4-[4-[[bis(2-ethoxyethyl)amino]methyl]phenyl]naphthalen-1-yl]-3-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]urea?

The canonical SMILES for 1-[4-[4-[[bis(2-ethoxyethyl)amino]methyl]phenyl]naphthalen-1-yl]-3-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]urea is CCOCCN(CCOCC)Cc1ccc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)nc3)c3ccccc23)cc1.

What is the InChIKey of 1-[4-[4-[[bis(2-ethoxyethyl)amino]methyl]phenyl]naphthalen-1-yl]-3-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]urea?

The InChIKey is GQIFGAZKGRWEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N6O3/c1-7-47-23-21-44(22-24-48-8-2)27-29-14-16-30(17-15-29)32-19-20-35(34-12-10-9-11-33(32)34)41-38(46)42-37-25-36(39(4,5)6)43-45(37)31-18-13-28(3)40-26-31/h9-20,25-26H,7-8,21-24,27H2,1-6H3,(H2,41,42,46).

What are the key properties of 1-[4-[4-[[bis(2-ethoxyethyl)amino]methyl]phenyl]naphthalen-1-yl]-3-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]urea?

1-[4-[4-[[bis(2-ethoxyethyl)amino]methyl]phenyl]naphthalen-1-yl]-3-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]urea has a molecular weight of 648.85 g/mol, XLogP of 8.21, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[bis(2-ethoxyethyl)amino]methyl]phenyl]naphthalen-1-yl]-3-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]urea is sourced from PubChem (CID 22625826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).