1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]urea

C32H39N3O7 — CID 73055891

IUPAC1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]urea
SMILESCOc1cc(-c2cc(NC(=O)Nc3cc(OCCCN4CCOCC4)ccc3C)cc(OC)c2OC)ccc1C(C)=O
InChIInChI=1S/C32H39N3O7/c1-21-7-9-25(42-14-6-11-35-12-15-41-16-13-35)20-28(21)34-32(37)33-24-18-27(31(40-5)30(19-24)39-4)23-8-10-26(22(2)36)29(17-23)38-3/h7-10,17-20H,6,11-16H2,1-5H3,(H2,33,34,37)
InChIKeyXXPYDVUIRQRWJD-UHFFFAOYSA-N
MW577.68 g/mol
LogP5.64
Rot. Bonds12

About 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]urea

1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]urea (PubChem CID 73055891) has the molecular formula C32H39N3O7 and a molecular weight of 577.68 g/mol. Its IUPAC name is 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]urea.

Molecular Properties

Compound Name1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]urea
PubChem CID73055891
Molecular FormulaC32H39N3O7
Molecular Weight577.68 g/mol
Exact Mass577.28
IUPAC Name1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]urea
SMILESCOc1cc(-c2cc(NC(=O)Nc3cc(OCCCN4CCOCC4)ccc3C)cc(OC)c2OC)ccc1C(C)=O
InChIInChI=1S/C32H39N3O7/c1-21-7-9-25(42-14-6-11-35-12-15-41-16-13-35)20-28(21)34-32(37)33-24-18-27(31(40-5)30(19-24)39-4)23-8-10-26(22(2)36)29(17-23)38-3/h7-10,17-20H,6,11-16H2,1-5H3,(H2,33,34,37)
InChIKeyXXPYDVUIRQRWJD-UHFFFAOYSA-N
XLogP5.64
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.68
LogP ≤ 55.64
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-[2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]urea?
The IUPAC name of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]urea (CID 73055891) is 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]urea.
What is the SMILES notation for 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]urea?
The canonical SMILES for 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]urea is COc1cc(-c2cc(NC(=O)Nc3cc(OCCCN4CCOCC4)ccc3C)cc(OC)c2OC)ccc1C(C)=O.
What is the InChIKey of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]urea?
The InChIKey is XXPYDVUIRQRWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O7/c1-21-7-9-25(42-14-6-11-35-12-15-41-16-13-35)20-28(21)34-32(37)33-24-18-27(31(40-5)30(19-24)39-4)23-8-10-26(22(2)36)29(17-23)38-3/h7-10,17-20H,6,11-16H2,1-5H3,(H2,33,34,37).
What are the key properties of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]urea?
1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]urea has a molecular weight of 577.68 g/mol, XLogP of 5.64, 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-[2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]urea is sourced from PubChem (CID 73055891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).