3-[3-[[1-[2-[butyl(methyl)carbamoyl]-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid

C30H40N2O5 — CID 163922864

About 3-[3-[[1-[2-[butyl(methyl)carbamoyl]-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid

3-[3-[[1-[2-[butyl(methyl)carbamoyl]-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (PubChem CID 163922864) has the molecular formula C30H40N2O5 and a molecular weight of 508.66 g/mol. Its IUPAC name is 3-[3-[[1-[2-[butyl(methyl)carbamoyl]-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[1-[2-[butyl(methyl)carbamoyl]-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
• PubChem CID: 163922864
• Molecular Formula: C30H40N2O5
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.29
• IUPAC Name: 3-[3-[[1-[2-[butyl(methyl)carbamoyl]-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
• SMILES: CCCCN(C)C(=O)c1ccc(O)cc1N1CCC(COc2cccc(C(CC(=O)O)C3CC3)c2)CC1
• InChI: InChI=1S/C30H40N2O5/c1-3-4-14-31(2)30(36)26-11-10-24(33)18-28(26)32-15-12-21(13-16-32)20-37-25-7-5-6-23(17-25)27(19-29(34)35)22-8-9-22/h5-7,10-11,17-18,21-22,27,33H,3-4,8-9,12-16,19-20H2,1-2H3,(H,34,35)
• InChIKey: RBYKAERHFPRDAU-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-[2-[butyl(methyl)carbamoyl]-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?

The IUPAC name of 3-[3-[[1-[2-[butyl(methyl)carbamoyl]-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (CID 163922864) is 3-[3-[[1-[2-[butyl(methyl)carbamoyl]-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.

What is the SMILES notation for 3-[3-[[1-[2-[butyl(methyl)carbamoyl]-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?

The canonical SMILES for 3-[3-[[1-[2-[butyl(methyl)carbamoyl]-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is CCCCN(C)C(=O)c1ccc(O)cc1N1CCC(COc2cccc(C(CC(=O)O)C3CC3)c2)CC1.

What is the InChIKey of 3-[3-[[1-[2-[butyl(methyl)carbamoyl]-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?

The InChIKey is RBYKAERHFPRDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O5/c1-3-4-14-31(2)30(36)26-11-10-24(33)18-28(26)32-15-12-21(13-16-32)20-37-25-7-5-6-23(17-25)27(19-29(34)35)22-8-9-22/h5-7,10-11,17-18,21-22,27,33H,3-4,8-9,12-16,19-20H2,1-2H3,(H,34,35).

What are the key properties of 3-[3-[[1-[2-[butyl(methyl)carbamoyl]-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?

3-[3-[[1-[2-[butyl(methyl)carbamoyl]-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid has a molecular weight of 508.66 g/mol, XLogP of 5.53, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[1-[2-[butyl(methyl)carbamoyl]-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 163922864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).