1-[3-bromo-5-tert-butyl-2-[ethyl(morpholin-4-yl)amino]phenyl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea

C33H44BrN5O4 — CID 91075191

About 1-[3-bromo-5-tert-butyl-2-[ethyl(morpholin-4-yl)amino]phenyl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea

1-[3-bromo-5-tert-butyl-2-[ethyl(morpholin-4-yl)amino]phenyl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea (PubChem CID 91075191) has the molecular formula C33H44BrN5O4 and a molecular weight of 654.65 g/mol. Its IUPAC name is 1-[3-bromo-5-tert-butyl-2-[ethyl(morpholin-4-yl)amino]phenyl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-bromo-5-tert-butyl-2-[ethyl(morpholin-4-yl)amino]phenyl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
• PubChem CID: 91075191
• Molecular Formula: C33H44BrN5O4
• Molecular Weight: 654.65 g/mol
• Exact Mass: 653.26
• IUPAC Name: 1-[3-bromo-5-tert-butyl-2-[ethyl(morpholin-4-yl)amino]phenyl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
• SMILES: CCN(c1c(Br)cc(C(C)(C)C)cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)N1CCOCC1
• InChI: InChI=1S/C33H44BrN5O4/c1-5-39(38-15-19-42-20-16-38)31-27(34)22-24(33(2,3)4)23-29(31)36-32(40)35-28-10-11-30(26-9-7-6-8-25(26)28)43-21-14-37-12-17-41-18-13-37/h6-11,22-23H,5,12-21H2,1-4H3,(H2,35,36,40)
• InChIKey: DXKSGDXUADPYPF-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 78.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.65
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-5-tert-butyl-2-[ethyl(morpholin-4-yl)amino]phenyl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea?

The IUPAC name of 1-[3-bromo-5-tert-butyl-2-[ethyl(morpholin-4-yl)amino]phenyl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea (CID 91075191) is 1-[3-bromo-5-tert-butyl-2-[ethyl(morpholin-4-yl)amino]phenyl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-bromo-5-tert-butyl-2-[ethyl(morpholin-4-yl)amino]phenyl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea?

The canonical SMILES for 1-[3-bromo-5-tert-butyl-2-[ethyl(morpholin-4-yl)amino]phenyl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea is CCN(c1c(Br)cc(C(C)(C)C)cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)N1CCOCC1.

What is the InChIKey of 1-[3-bromo-5-tert-butyl-2-[ethyl(morpholin-4-yl)amino]phenyl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea?

The InChIKey is DXKSGDXUADPYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44BrN5O4/c1-5-39(38-15-19-42-20-16-38)31-27(34)22-24(33(2,3)4)23-29(31)36-32(40)35-28-10-11-30(26-9-7-6-8-25(26)28)43-21-14-37-12-17-41-18-13-37/h6-11,22-23H,5,12-21H2,1-4H3,(H2,35,36,40).

What are the key properties of 1-[3-bromo-5-tert-butyl-2-[ethyl(morpholin-4-yl)amino]phenyl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea?

1-[3-bromo-5-tert-butyl-2-[ethyl(morpholin-4-yl)amino]phenyl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea has a molecular weight of 654.65 g/mol, XLogP of 6.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-bromo-5-tert-butyl-2-[ethyl(morpholin-4-yl)amino]phenyl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea is sourced from PubChem (CID 91075191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).