2-[4-[2-[dodecyl(methyl)amino]-2-(4-piperidin-1-ylbenzoyl)butyl]phenyl]propanoic acid

C38H58N2O3 — CID 129174739

IUPAC2-[4-[2-[dodecyl(methyl)amino]-2-(4-piperidin-1-ylbenzoyl)butyl]phenyl]propanoic acid
SMILESCCCCCCCCCCCCN(C)C(CC)(Cc1ccc(C(C)C(=O)O)cc1)C(=O)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C38H58N2O3/c1-5-7-8-9-10-11-12-13-14-16-27-39(4)38(6-2,30-32-19-21-33(22-20-32)31(3)37(42)43)36(41)34-23-25-35(26-24-34)40-28-17-15-18-29-40/h19-26,31H,5-18,27-30H2,1-4H3,(H,42,43)
InChIKeyBCJNPDQNTXTPME-UHFFFAOYSA-N
MW590.89 g/mol
LogP9.29
Rot. Bonds20

About 2-[4-[2-[dodecyl(methyl)amino]-2-(4-piperidin-1-ylbenzoyl)butyl]phenyl]propanoic acid

2-[4-[2-[dodecyl(methyl)amino]-2-(4-piperidin-1-ylbenzoyl)butyl]phenyl]propanoic acid (PubChem CID 129174739) has the molecular formula C38H58N2O3 and a molecular weight of 590.89 g/mol. Its IUPAC name is 2-[4-[2-[dodecyl(methyl)amino]-2-(4-piperidin-1-ylbenzoyl)butyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[2-[dodecyl(methyl)amino]-2-(4-piperidin-1-ylbenzoyl)butyl]phenyl]propanoic acid
PubChem CID129174739
Molecular FormulaC38H58N2O3
Molecular Weight590.89 g/mol
Exact Mass590.44
IUPAC Name2-[4-[2-[dodecyl(methyl)amino]-2-(4-piperidin-1-ylbenzoyl)butyl]phenyl]propanoic acid
SMILESCCCCCCCCCCCCN(C)C(CC)(Cc1ccc(C(C)C(=O)O)cc1)C(=O)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C38H58N2O3/c1-5-7-8-9-10-11-12-13-14-16-27-39(4)38(6-2,30-32-19-21-33(22-20-32)31(3)37(42)43)36(41)34-23-25-35(26-24-34)40-28-17-15-18-29-40/h19-26,31H,5-18,27-30H2,1-4H3,(H,42,43)
InChIKeyBCJNPDQNTXTPME-UHFFFAOYSA-N
XLogP9.29
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.89
LogP ≤ 59.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[dodecyl(methyl)amino]-2-(4-piperidin-1-ylbenzoyl)butyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[2-[dodecyl(methyl)amino]-2-(4-piperidin-1-ylbenzoyl)butyl]phenyl]propanoic acid (CID 129174739) is 2-[4-[2-[dodecyl(methyl)amino]-2-(4-piperidin-1-ylbenzoyl)butyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[2-[dodecyl(methyl)amino]-2-(4-piperidin-1-ylbenzoyl)butyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[2-[dodecyl(methyl)amino]-2-(4-piperidin-1-ylbenzoyl)butyl]phenyl]propanoic acid is CCCCCCCCCCCCN(C)C(CC)(Cc1ccc(C(C)C(=O)O)cc1)C(=O)c1ccc(N2CCCCC2)cc1.
What is the InChIKey of 2-[4-[2-[dodecyl(methyl)amino]-2-(4-piperidin-1-ylbenzoyl)butyl]phenyl]propanoic acid?
The InChIKey is BCJNPDQNTXTPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58N2O3/c1-5-7-8-9-10-11-12-13-14-16-27-39(4)38(6-2,30-32-19-21-33(22-20-32)31(3)37(42)43)36(41)34-23-25-35(26-24-34)40-28-17-15-18-29-40/h19-26,31H,5-18,27-30H2,1-4H3,(H,42,43).
What are the key properties of 2-[4-[2-[dodecyl(methyl)amino]-2-(4-piperidin-1-ylbenzoyl)butyl]phenyl]propanoic acid?
2-[4-[2-[dodecyl(methyl)amino]-2-(4-piperidin-1-ylbenzoyl)butyl]phenyl]propanoic acid has a molecular weight of 590.89 g/mol, XLogP of 9.29, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[dodecyl(methyl)amino]-2-(4-piperidin-1-ylbenzoyl)butyl]phenyl]propanoic acid is sourced from PubChem (CID 129174739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).