1-[2-(4-tert-butylphenyl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

C37H38N4O2 — CID 10312064

About 1-[2-(4-tert-butylphenyl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

1-[2-(4-tert-butylphenyl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (PubChem CID 10312064) has the molecular formula C37H38N4O2 and a molecular weight of 570.74 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenyl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[2-(4-tert-butylphenyl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
• PubChem CID: 10312064
• Molecular Formula: C37H38N4O2
• Molecular Weight: 570.74 g/mol
• Exact Mass: 570.30
• IUPAC Name: 1-[2-(4-tert-butylphenyl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
• SMILES: CC(C)(C)c1ccc(-c2ccccc2NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc1
• InChI: InChI=1S/C37H38N4O2/c1-37(2,3)28-15-12-26(13-16-28)31-8-6-7-11-34(31)39-36(42)40-35-19-18-30(32-9-4-5-10-33(32)35)27-14-17-29(38-24-27)25-41-20-22-43-23-21-41/h4-19,24H,20-23,25H2,1-3H3,(H2,39,40,42)
• InChIKey: WNURMQTZMKTDML-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 66.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.74
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenyl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?

The IUPAC name of 1-[2-(4-tert-butylphenyl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (CID 10312064) is 1-[2-(4-tert-butylphenyl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.

What is the SMILES notation for 1-[2-(4-tert-butylphenyl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?

The canonical SMILES for 1-[2-(4-tert-butylphenyl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is CC(C)(C)c1ccc(-c2ccccc2NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc1.

What is the InChIKey of 1-[2-(4-tert-butylphenyl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?

The InChIKey is WNURMQTZMKTDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N4O2/c1-37(2,3)28-15-12-26(13-16-28)31-8-6-7-11-34(31)39-36(42)40-35-19-18-30(32-9-4-5-10-33(32)35)27-14-17-29(38-24-27)25-41-20-22-43-23-21-41/h4-19,24H,20-23,25H2,1-3H3,(H2,39,40,42).

What are the key properties of 1-[2-(4-tert-butylphenyl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?

1-[2-(4-tert-butylphenyl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea has a molecular weight of 570.74 g/mol, XLogP of 8.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-tert-butylphenyl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is sourced from PubChem (CID 10312064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).