1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(3-morpholin-4-ylpropoxy)phenyl]urea

C31H37N3O7 — CID 73055004

IUPAC1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(3-morpholin-4-ylpropoxy)phenyl]urea
SMILESCOc1cc(-c2cc(NC(=O)Nc3ccc(OCCCN4CCOCC4)cc3)cc(OC)c2OC)ccc1C(C)=O
InChIInChI=1S/C31H37N3O7/c1-21(35)26-11-6-22(18-28(26)37-2)27-19-24(20-29(38-3)30(27)39-4)33-31(36)32-23-7-9-25(10-8-23)41-15-5-12-34-13-16-40-17-14-34/h6-11,18-20H,5,12-17H2,1-4H3,(H2,32,33,36)
InChIKeyILQUOUXLZAXLDK-UHFFFAOYSA-N
MW563.65 g/mol
LogP5.33
Rot. Bonds12

About 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(3-morpholin-4-ylpropoxy)phenyl]urea

1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(3-morpholin-4-ylpropoxy)phenyl]urea (PubChem CID 73055004) has the molecular formula C31H37N3O7 and a molecular weight of 563.65 g/mol. Its IUPAC name is 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(3-morpholin-4-ylpropoxy)phenyl]urea.

Molecular Properties

Compound Name1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(3-morpholin-4-ylpropoxy)phenyl]urea
PubChem CID73055004
Molecular FormulaC31H37N3O7
Molecular Weight563.65 g/mol
Exact Mass563.26
IUPAC Name1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(3-morpholin-4-ylpropoxy)phenyl]urea
SMILESCOc1cc(-c2cc(NC(=O)Nc3ccc(OCCCN4CCOCC4)cc3)cc(OC)c2OC)ccc1C(C)=O
InChIInChI=1S/C31H37N3O7/c1-21(35)26-11-6-22(18-28(26)37-2)27-19-24(20-29(38-3)30(27)39-4)33-31(36)32-23-7-9-25(10-8-23)41-15-5-12-34-13-16-40-17-14-34/h6-11,18-20H,5,12-17H2,1-4H3,(H2,32,33,36)
InChIKeyILQUOUXLZAXLDK-UHFFFAOYSA-N
XLogP5.33
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.65
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(3-morpholin-4-ylpropoxy)phenyl]urea?
The IUPAC name of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(3-morpholin-4-ylpropoxy)phenyl]urea (CID 73055004) is 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(3-morpholin-4-ylpropoxy)phenyl]urea.
What is the SMILES notation for 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(3-morpholin-4-ylpropoxy)phenyl]urea?
The canonical SMILES for 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(3-morpholin-4-ylpropoxy)phenyl]urea is COc1cc(-c2cc(NC(=O)Nc3ccc(OCCCN4CCOCC4)cc3)cc(OC)c2OC)ccc1C(C)=O.
What is the InChIKey of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(3-morpholin-4-ylpropoxy)phenyl]urea?
The InChIKey is ILQUOUXLZAXLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O7/c1-21(35)26-11-6-22(18-28(26)37-2)27-19-24(20-29(38-3)30(27)39-4)33-31(36)32-23-7-9-25(10-8-23)41-15-5-12-34-13-16-40-17-14-34/h6-11,18-20H,5,12-17H2,1-4H3,(H2,32,33,36).
What are the key properties of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(3-morpholin-4-ylpropoxy)phenyl]urea?
1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(3-morpholin-4-ylpropoxy)phenyl]urea has a molecular weight of 563.65 g/mol, XLogP of 5.33, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(3-morpholin-4-ylpropoxy)phenyl]urea is sourced from PubChem (CID 73055004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).