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

C28H33N3O6 — CID 73054720

IUPAC1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea
SMILESCOc1cc(-c2cc(NC(=O)Nc3ccc(OCCN(C)C)cc3)cc(OC)c2OC)ccc1C(C)=O
InChIInChI=1S/C28H33N3O6/c1-18(32)23-12-7-19(15-25(23)34-4)24-16-21(17-26(35-5)27(24)36-6)30-28(33)29-20-8-10-22(11-9-20)37-14-13-31(2)3/h7-12,15-17H,13-14H2,1-6H3,(H2,29,30,33)
InChIKeyIWJWEGAAZWVCFU-UHFFFAOYSA-N
MW507.59 g/mol
LogP5.17
Rot. Bonds11

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

1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea (PubChem CID 73054720) has the molecular formula C28H33N3O6 and a molecular weight of 507.59 g/mol. Its IUPAC name is 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea.

Molecular Properties

Compound Name1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea
PubChem CID73054720
Molecular FormulaC28H33N3O6
Molecular Weight507.59 g/mol
Exact Mass507.24
IUPAC Name1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea
SMILESCOc1cc(-c2cc(NC(=O)Nc3ccc(OCCN(C)C)cc3)cc(OC)c2OC)ccc1C(C)=O
InChIInChI=1S/C28H33N3O6/c1-18(32)23-12-7-19(15-25(23)34-4)24-16-21(17-26(35-5)27(24)36-6)30-28(33)29-20-8-10-22(11-9-20)37-14-13-31(2)3/h7-12,15-17H,13-14H2,1-6H3,(H2,29,30,33)
InChIKeyIWJWEGAAZWVCFU-UHFFFAOYSA-N
XLogP5.17
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea?
The IUPAC name of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea (CID 73054720) is 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea.
What is the SMILES notation for 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea?
The canonical SMILES for 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea is COc1cc(-c2cc(NC(=O)Nc3ccc(OCCN(C)C)cc3)cc(OC)c2OC)ccc1C(C)=O.
What is the InChIKey of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea?
The InChIKey is IWJWEGAAZWVCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O6/c1-18(32)23-12-7-19(15-25(23)34-4)24-16-21(17-26(35-5)27(24)36-6)30-28(33)29-20-8-10-22(11-9-20)37-14-13-31(2)3/h7-12,15-17H,13-14H2,1-6H3,(H2,29,30,33).
What are the key properties of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea?
1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea has a molecular weight of 507.59 g/mol, XLogP of 5.17, 11 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-[2-(dimethylamino)ethoxy]phenyl]urea is sourced from PubChem (CID 73054720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).