3-(2,3-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(3-phenoxyphenyl)methyl]urea

C27H29Cl2N3O3 — CID 42701220

About 3-(2,3-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(3-phenoxyphenyl)methyl]urea

3-(2,3-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(3-phenoxyphenyl)methyl]urea (PubChem CID 42701220) has the molecular formula C27H29Cl2N3O3 and a molecular weight of 514.45 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(3-phenoxyphenyl)methyl]urea.

Molecular Properties

• Compound Name: 3-(2,3-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(3-phenoxyphenyl)methyl]urea
• PubChem CID: 42701220
• Molecular Formula: C27H29Cl2N3O3
• Molecular Weight: 514.45 g/mol
• Exact Mass: 513.16
• IUPAC Name: 3-(2,3-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(3-phenoxyphenyl)methyl]urea
• SMILES: O=C(Nc1cccc(Cl)c1Cl)N(CCCN1CCOCC1)Cc1cccc(Oc2ccccc2)c1
• InChI: InChI=1S/C27H29Cl2N3O3/c28-24-11-5-12-25(26(24)29)30-27(33)32(14-6-13-31-15-17-34-18-16-31)20-21-7-4-10-23(19-21)35-22-8-2-1-3-9-22/h1-5,7-12,19H,6,13-18,20H2,(H,30,33)
• InChIKey: AEKLSRULVGGXFI-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.45
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(3-phenoxyphenyl)methyl]urea?

The IUPAC name of 3-(2,3-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(3-phenoxyphenyl)methyl]urea (CID 42701220) is 3-(2,3-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(3-phenoxyphenyl)methyl]urea.

What is the SMILES notation for 3-(2,3-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(3-phenoxyphenyl)methyl]urea?

The canonical SMILES for 3-(2,3-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(3-phenoxyphenyl)methyl]urea is O=C(Nc1cccc(Cl)c1Cl)N(CCCN1CCOCC1)Cc1cccc(Oc2ccccc2)c1.

What is the InChIKey of 3-(2,3-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(3-phenoxyphenyl)methyl]urea?

The InChIKey is AEKLSRULVGGXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O3/c28-24-11-5-12-25(26(24)29)30-27(33)32(14-6-13-31-15-17-34-18-16-31)20-21-7-4-10-23(19-21)35-22-8-2-1-3-9-22/h1-5,7-12,19H,6,13-18,20H2,(H,30,33).

What are the key properties of 3-(2,3-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(3-phenoxyphenyl)methyl]urea?

3-(2,3-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(3-phenoxyphenyl)methyl]urea has a molecular weight of 514.45 g/mol, XLogP of 6.54, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,3-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(3-phenoxyphenyl)methyl]urea is sourced from PubChem (CID 42701220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).