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

C32H39N3O6 — CID 73055594

IUPAC1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(2-piperidin-1-ylethoxy)phenyl]urea
SMILESCOc1cc(-c2cc(NC(=O)Nc3cc(OCCN4CCCCC4)ccc3C)cc(OC)c2OC)ccc1C(C)=O
InChIInChI=1S/C32H39N3O6/c1-21-9-11-25(41-16-15-35-13-7-6-8-14-35)20-28(21)34-32(37)33-24-18-27(31(40-5)30(19-24)39-4)23-10-12-26(22(2)36)29(17-23)38-3/h9-12,17-20H,6-8,13-16H2,1-5H3,(H2,33,34,37)
InChIKeyAERRHFHIMOWDKU-UHFFFAOYSA-N
MW561.68 g/mol
LogP6.40
Rot. Bonds11

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

1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(2-piperidin-1-ylethoxy)phenyl]urea (PubChem CID 73055594) 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-5-(2-piperidin-1-ylethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(2-piperidin-1-ylethoxy)phenyl]urea
PubChem CID73055594
Molecular FormulaC32H39N3O6
Molecular Weight561.68 g/mol
Exact Mass561.28
IUPAC Name1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(2-piperidin-1-ylethoxy)phenyl]urea
SMILESCOc1cc(-c2cc(NC(=O)Nc3cc(OCCN4CCCCC4)ccc3C)cc(OC)c2OC)ccc1C(C)=O
InChIInChI=1S/C32H39N3O6/c1-21-9-11-25(41-16-15-35-13-7-6-8-14-35)20-28(21)34-32(37)33-24-18-27(31(40-5)30(19-24)39-4)23-10-12-26(22(2)36)29(17-23)38-3/h9-12,17-20H,6-8,13-16H2,1-5H3,(H2,33,34,37)
InChIKeyAERRHFHIMOWDKU-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

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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-(2-piperidin-1-ylethoxy)phenyl]urea?
The IUPAC name of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(2-piperidin-1-ylethoxy)phenyl]urea (CID 73055594) is 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(2-piperidin-1-ylethoxy)phenyl]urea.
What is the SMILES notation for 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(2-piperidin-1-ylethoxy)phenyl]urea?
The canonical SMILES for 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(2-piperidin-1-ylethoxy)phenyl]urea is COc1cc(-c2cc(NC(=O)Nc3cc(OCCN4CCCCC4)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-(2-piperidin-1-ylethoxy)phenyl]urea?
The InChIKey is AERRHFHIMOWDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O6/c1-21-9-11-25(41-16-15-35-13-7-6-8-14-35)20-28(21)34-32(37)33-24-18-27(31(40-5)30(19-24)39-4)23-10-12-26(22(2)36)29(17-23)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-5-(2-piperidin-1-ylethoxy)phenyl]urea?
1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(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-5-(2-piperidin-1-ylethoxy)phenyl]urea is sourced from PubChem (CID 73055594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).