4-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl]imino-4-methoxybutanoic acid

C24H38N2O4 — CID 69413435

IUPAC4-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl]imino-4-methoxybutanoic acid
SMILESCCC1(CC)CC(/N=C(/CCC(=O)O)OC)CC(C)(C)N1OC(C)c1ccccc1
InChIInChI=1S/C24H38N2O4/c1-7-24(8-2)17-20(25-21(29-6)14-15-22(27)28)16-23(4,5)26(24)30-18(3)19-12-10-9-11-13-19/h9-13,18,20H,7-8,14-17H2,1-6H3,(H,27,28)/b25-21-
InChIKeyISKDATATLBPWPK-DAFNUICNSA-N
MW418.58 g/mol
LogP5.39
Rot. Bonds9

About 4-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl]imino-4-methoxybutanoic acid

4-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl]imino-4-methoxybutanoic acid (PubChem CID 69413435) has the molecular formula C24H38N2O4 and a molecular weight of 418.58 g/mol. Its IUPAC name is 4-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl]imino-4-methoxybutanoic acid.

Molecular Properties

Compound Name4-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl]imino-4-methoxybutanoic acid
PubChem CID69413435
Molecular FormulaC24H38N2O4
Molecular Weight418.58 g/mol
Exact Mass418.28
IUPAC Name4-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl]imino-4-methoxybutanoic acid
SMILESCCC1(CC)CC(/N=C(/CCC(=O)O)OC)CC(C)(C)N1OC(C)c1ccccc1
InChIInChI=1S/C24H38N2O4/c1-7-24(8-2)17-20(25-21(29-6)14-15-22(27)28)16-23(4,5)26(24)30-18(3)19-12-10-9-11-13-19/h9-13,18,20H,7-8,14-17H2,1-6H3,(H,27,28)/b25-21-
InChIKeyISKDATATLBPWPK-DAFNUICNSA-N
XLogP5.39
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl]imino-4-methoxybutanoic acid?
The IUPAC name of 4-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl]imino-4-methoxybutanoic acid (CID 69413435) is 4-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl]imino-4-methoxybutanoic acid.
What is the SMILES notation for 4-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl]imino-4-methoxybutanoic acid?
The canonical SMILES for 4-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl]imino-4-methoxybutanoic acid is CCC1(CC)CC(/N=C(/CCC(=O)O)OC)CC(C)(C)N1OC(C)c1ccccc1.
What is the InChIKey of 4-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl]imino-4-methoxybutanoic acid?
The InChIKey is ISKDATATLBPWPK-DAFNUICNSA-N. The full InChI is InChI=1S/C24H38N2O4/c1-7-24(8-2)17-20(25-21(29-6)14-15-22(27)28)16-23(4,5)26(24)30-18(3)19-12-10-9-11-13-19/h9-13,18,20H,7-8,14-17H2,1-6H3,(H,27,28)/b25-21-.
What are the key properties of 4-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl]imino-4-methoxybutanoic acid?
4-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl]imino-4-methoxybutanoic acid has a molecular weight of 418.58 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl]imino-4-methoxybutanoic acid is sourced from PubChem (CID 69413435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).