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

C32H39N3O6 — CID 73055290

IUPAC1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-4-(2-piperidin-1-ylethoxy)phenyl]urea
SMILESCOc1cc(-c2cc(NC(=O)Nc3ccc(OCCN4CCCCC4)cc3C)cc(OC)c2OC)ccc1C(C)=O
InChIInChI=1S/C32H39N3O6/c1-21-17-25(41-16-15-35-13-7-6-8-14-35)10-12-28(21)34-32(37)33-24-19-27(31(40-5)30(20-24)39-4)23-9-11-26(22(2)36)29(18-23)38-3/h9-12,17-20H,6-8,13-16H2,1-5H3,(H2,33,34,37)
InChIKeyOMOCRHIYJDLVKF-UHFFFAOYSA-N
MW561.68 g/mol
LogP6.40
Rot. Bonds11

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

1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-4-(2-piperidin-1-ylethoxy)phenyl]urea (PubChem CID 73055290) has the molecular formula C32H39N3O6 and a molecular weight of 561.68 g/mol. Its IUPAC name is 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-4-(2-piperidin-1-ylethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-4-(2-piperidin-1-ylethoxy)phenyl]urea
PubChem CID73055290
Molecular FormulaC32H39N3O6
Molecular Weight561.68 g/mol
Exact Mass561.28
IUPAC Name1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-4-(2-piperidin-1-ylethoxy)phenyl]urea
SMILESCOc1cc(-c2cc(NC(=O)Nc3ccc(OCCN4CCCCC4)cc3C)cc(OC)c2OC)ccc1C(C)=O
InChIInChI=1S/C32H39N3O6/c1-21-17-25(41-16-15-35-13-7-6-8-14-35)10-12-28(21)34-32(37)33-24-19-27(31(40-5)30(20-24)39-4)23-9-11-26(22(2)36)29(18-23)38-3/h9-12,17-20H,6-8,13-16H2,1-5H3,(H2,33,34,37)
InChIKeyOMOCRHIYJDLVKF-UHFFFAOYSA-N
XLogP6.40
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-4-(2-piperidin-1-ylethoxy)phenyl]urea with MolForge

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Related Compounds

1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]urea
CID 73055002
1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]urea
CID 73056171
1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(3-morpholin-4-ylpropoxy)phenyl]urea
CID 73055004
1-[2-(3,4-dimethylphenoxy)ethyl]azepane
CID 82086608
2,2-dimethyl-1-[2-methyl-4-(2-piperidin-1-ylethoxy)phenyl]propan-1-one
CID 166906888
1-(3-fluoro-4-methoxyphenyl)-3-[4-[[4-(2-piperidin-1-ylethoxy)phenyl]methoxy]naphthalen-1-yl]urea
CID 169040107
1-[4-(2-methoxyethoxy)-2-methylphenyl]-3-(4-methoxyphenyl)urea
CID 51088888
1-[4-bromo-2-(2-piperidin-1-ylethoxy)phenyl]ethanone
CID 82971448
4-methoxy-2-(2-piperidin-1-ylethoxy)benzoic acid
CID 22687707
1,3-bis[2-methyl-4-[2-(2-oxoimidazolidin-1-yl)ethoxy]phenyl]urea
CID 167826131
1-[4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethanone
CID 82886096
dimethyl 3-[2-methoxy-4-(2-piperidin-1-ylethoxy)anilino]benzene-1,2-dicarboxylate
CID 58307180

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-4-(2-piperidin-1-ylethoxy)phenyl]urea?
The IUPAC name of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-4-(2-piperidin-1-ylethoxy)phenyl]urea (CID 73055290) is 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-4-(2-piperidin-1-ylethoxy)phenyl]urea.
What is the SMILES notation for 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-4-(2-piperidin-1-ylethoxy)phenyl]urea?
The canonical SMILES for 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-4-(2-piperidin-1-ylethoxy)phenyl]urea is COc1cc(-c2cc(NC(=O)Nc3ccc(OCCN4CCCCC4)cc3C)cc(OC)c2OC)ccc1C(C)=O.
What is the InChIKey of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-4-(2-piperidin-1-ylethoxy)phenyl]urea?
The InChIKey is OMOCRHIYJDLVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O6/c1-21-17-25(41-16-15-35-13-7-6-8-14-35)10-12-28(21)34-32(37)33-24-19-27(31(40-5)30(20-24)39-4)23-9-11-26(22(2)36)29(18-23)38-3/h9-12,17-20H,6-8,13-16H2,1-5H3,(H2,33,34,37).
What are the key properties of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-4-(2-piperidin-1-ylethoxy)phenyl]urea?
1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-4-(2-piperidin-1-ylethoxy)phenyl]urea has a molecular weight of 561.68 g/mol, XLogP of 6.40, 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-[2-methyl-4-(2-piperidin-1-ylethoxy)phenyl]urea is sourced from PubChem (CID 73055290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).