1-(3,3-dimethylbutyl)-3-[4-[6-methoxy-7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]urea

C31H42N4O5 — CID 23022711

About 1-(3,3-dimethylbutyl)-3-[4-[6-methoxy-7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]urea

1-(3,3-dimethylbutyl)-3-[4-[6-methoxy-7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]urea (PubChem CID 23022711) has the molecular formula C31H42N4O5 and a molecular weight of 550.70 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-3-[4-[6-methoxy-7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-(3,3-dimethylbutyl)-3-[4-[6-methoxy-7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]urea
• PubChem CID: 23022711
• Molecular Formula: C31H42N4O5
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.32
• IUPAC Name: 1-(3,3-dimethylbutyl)-3-[4-[6-methoxy-7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]urea
• SMILES: COc1cc2c(Oc3ccc(NC(=O)NCCC(C)(C)C)cc3)ccnc2cc1OCCCCN1CCOCC1
• InChI: InChI=1S/C31H42N4O5/c1-31(2,3)12-14-33-30(36)34-23-7-9-24(10-8-23)40-27-11-13-32-26-22-29(28(37-4)21-25(26)27)39-18-6-5-15-35-16-19-38-20-17-35/h7-11,13,21-22H,5-6,12,14-20H2,1-4H3,(H2,33,34,36)
• InChIKey: STHBAYAOLMLALI-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 94.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	6.08
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-(3,3-dimethylbutyl)-3-[4-[6-methoxy-7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]urea?

The IUPAC name of 1-(3,3-dimethylbutyl)-3-[4-[6-methoxy-7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]urea (CID 23022711) is 1-(3,3-dimethylbutyl)-3-[4-[6-methoxy-7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]urea.

What is the SMILES notation for 1-(3,3-dimethylbutyl)-3-[4-[6-methoxy-7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]urea?

The canonical SMILES for 1-(3,3-dimethylbutyl)-3-[4-[6-methoxy-7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]urea is COc1cc2c(Oc3ccc(NC(=O)NCCC(C)(C)C)cc3)ccnc2cc1OCCCCN1CCOCC1.

What is the InChIKey of 1-(3,3-dimethylbutyl)-3-[4-[6-methoxy-7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]urea?

The InChIKey is STHBAYAOLMLALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O5/c1-31(2,3)12-14-33-30(36)34-23-7-9-24(10-8-23)40-27-11-13-32-26-22-29(28(37-4)21-25(26)27)39-18-6-5-15-35-16-19-38-20-17-35/h7-11,13,21-22H,5-6,12,14-20H2,1-4H3,(H2,33,34,36).

What are the key properties of 1-(3,3-dimethylbutyl)-3-[4-[6-methoxy-7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]urea?

1-(3,3-dimethylbutyl)-3-[4-[6-methoxy-7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]urea has a molecular weight of 550.70 g/mol, XLogP of 6.08, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,3-dimethylbutyl)-3-[4-[6-methoxy-7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 23022711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).