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

C31H37N3O6 — CID 73054723

IUPAC1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]urea
SMILESCOc1cc(-c2cc(NC(=O)Nc3ccc(OCCN4CCCCC4)cc3)cc(OC)c2OC)ccc1C(C)=O
InChIInChI=1S/C31H37N3O6/c1-21(35)26-13-8-22(18-28(26)37-2)27-19-24(20-29(38-3)30(27)39-4)33-31(36)32-23-9-11-25(12-10-23)40-17-16-34-14-6-5-7-15-34/h8-13,18-20H,5-7,14-17H2,1-4H3,(H2,32,33,36)
InChIKeyLVDNDIAWOVGRPS-UHFFFAOYSA-N
MW547.65 g/mol
LogP6.09
Rot. Bonds11

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

1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]urea (PubChem CID 73054723) has the molecular formula C31H37N3O6 and a molecular weight of 547.65 g/mol. Its IUPAC name is 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]urea
PubChem CID73054723
Molecular FormulaC31H37N3O6
Molecular Weight547.65 g/mol
Exact Mass547.27
IUPAC Name1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]urea
SMILESCOc1cc(-c2cc(NC(=O)Nc3ccc(OCCN4CCCCC4)cc3)cc(OC)c2OC)ccc1C(C)=O
InChIInChI=1S/C31H37N3O6/c1-21(35)26-13-8-22(18-28(26)37-2)27-19-24(20-29(38-3)30(27)39-4)33-31(36)32-23-9-11-25(12-10-23)40-17-16-34-14-6-5-7-15-34/h8-13,18-20H,5-7,14-17H2,1-4H3,(H2,32,33,36)
InChIKeyLVDNDIAWOVGRPS-UHFFFAOYSA-N
XLogP6.09
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.65
LogP ≤ 56.09
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-piperidin-1-ylethoxy)phenyl]urea?
The IUPAC name of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]urea (CID 73054723) is 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]urea.
What is the SMILES notation for 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]urea?
The canonical SMILES for 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]urea is COc1cc(-c2cc(NC(=O)Nc3ccc(OCCN4CCCCC4)cc3)cc(OC)c2OC)ccc1C(C)=O.
What is the InChIKey of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]urea?
The InChIKey is LVDNDIAWOVGRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O6/c1-21(35)26-13-8-22(18-28(26)37-2)27-19-24(20-29(38-3)30(27)39-4)33-31(36)32-23-9-11-25(12-10-23)40-17-16-34-14-6-5-7-15-34/h8-13,18-20H,5-7,14-17H2,1-4H3,(H2,32,33,36).
What are the key properties of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]urea?
1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]urea has a molecular weight of 547.65 g/mol, XLogP of 6.09, 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-piperidin-1-ylethoxy)phenyl]urea is sourced from PubChem (CID 73054723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).