1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]urea

C30H37N3O6 — CID 73055289

IUPAC1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]urea
SMILESCOc1cc(-c2cc(NC(=O)Nc3ccc(OCCCN(C)C)cc3C)cc(OC)c2OC)ccc1C(C)=O
InChIInChI=1S/C30H37N3O6/c1-19-15-23(39-14-8-13-33(3)4)10-12-26(19)32-30(35)31-22-17-25(29(38-7)28(18-22)37-6)21-9-11-24(20(2)34)27(16-21)36-5/h9-12,15-18H,8,13-14H2,1-7H3,(H2,31,32,35)
InChIKeyOTKNPSVTBSVAHV-UHFFFAOYSA-N
MW535.64 g/mol
LogP5.86
Rot. Bonds12

About 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]urea

1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]urea (PubChem CID 73055289) has the molecular formula C30H37N3O6 and a molecular weight of 535.64 g/mol. Its IUPAC name is 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]urea.

Molecular Properties

Compound Name1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]urea
PubChem CID73055289
Molecular FormulaC30H37N3O6
Molecular Weight535.64 g/mol
Exact Mass535.27
IUPAC Name1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]urea
SMILESCOc1cc(-c2cc(NC(=O)Nc3ccc(OCCCN(C)C)cc3C)cc(OC)c2OC)ccc1C(C)=O
InChIInChI=1S/C30H37N3O6/c1-19-15-23(39-14-8-13-33(3)4)10-12-26(19)32-30(35)31-22-17-25(29(38-7)28(18-22)37-6)21-9-11-24(20(2)34)27(16-21)36-5/h9-12,15-18H,8,13-14H2,1-7H3,(H2,31,32,35)
InChIKeyOTKNPSVTBSVAHV-UHFFFAOYSA-N
XLogP5.86
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.64
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(dimethylamino)propoxy]-2-methylphenyl]urea?
The IUPAC name of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]urea (CID 73055289) is 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]urea.
What is the SMILES notation for 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]urea?
The canonical SMILES for 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]urea is COc1cc(-c2cc(NC(=O)Nc3ccc(OCCCN(C)C)cc3C)cc(OC)c2OC)ccc1C(C)=O.
What is the InChIKey of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]urea?
The InChIKey is OTKNPSVTBSVAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O6/c1-19-15-23(39-14-8-13-33(3)4)10-12-26(19)32-30(35)31-22-17-25(29(38-7)28(18-22)37-6)21-9-11-24(20(2)34)27(16-21)36-5/h9-12,15-18H,8,13-14H2,1-7H3,(H2,31,32,35).
What are the key properties of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]urea?
1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]urea has a molecular weight of 535.64 g/mol, XLogP of 5.86, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]urea is sourced from PubChem (CID 73055289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).