1-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]-3-phenylurea

C27H28ClN5O2 — CID 44613083

About 1-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]-3-phenylurea

1-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]-3-phenylurea (PubChem CID 44613083) has the molecular formula C27H28ClN5O2 and a molecular weight of 490.01 g/mol. Its IUPAC name is 1-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]-3-phenylurea
• PubChem CID: 44613083
• Molecular Formula: C27H28ClN5O2
• Molecular Weight: 490.01 g/mol
• Exact Mass: 489.19
• IUPAC Name: 1-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]-3-phenylurea
• SMILES: CCN(CCNC(=O)Nc1ccccc1)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
• InChI: InChI=1S/C27H28ClN5O2/c1-2-33(15-14-30-27(35)32-21-6-4-3-5-7-21)18-19-16-22(9-11-26(19)34)31-24-12-13-29-25-17-20(28)8-10-23(24)25/h3-13,16-17,34H,2,14-15,18H2,1H3,(H,29,31)(H2,30,32,35)
• InChIKey: KXCAIPNSWURICF-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 89.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.01
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]-3-phenylurea?

The IUPAC name of 1-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]-3-phenylurea (CID 44613083) is 1-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]-3-phenylurea.

What is the SMILES notation for 1-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]-3-phenylurea?

The canonical SMILES for 1-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]-3-phenylurea is CCN(CCNC(=O)Nc1ccccc1)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O.

What is the InChIKey of 1-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]-3-phenylurea?

The InChIKey is KXCAIPNSWURICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O2/c1-2-33(15-14-30-27(35)32-21-6-4-3-5-7-21)18-19-16-22(9-11-26(19)34)31-24-12-13-29-25-17-20(28)8-10-23(24)25/h3-13,16-17,34H,2,14-15,18H2,1H3,(H,29,31)(H2,30,32,35).

What are the key properties of 1-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]-3-phenylurea?

1-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]-3-phenylurea has a molecular weight of 490.01 g/mol, XLogP of 5.98, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]-3-phenylurea is sourced from PubChem (CID 44613083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).