tert-butyl 3-iodo-4-[(1-methylpiperidin-4-ylidene)methyl]benzoate

C18H24INO2 — CID 23145853

IUPACtert-butyl 3-iodo-4-[(1-methylpiperidin-4-ylidene)methyl]benzoate
SMILESCN1CCC(=Cc2ccc(C(=O)OC(C)(C)C)cc2I)CC1
InChIInChI=1S/C18H24INO2/c1-18(2,3)22-17(21)15-6-5-14(16(19)12-15)11-13-7-9-20(4)10-8-13/h5-6,11-12H,7-10H2,1-4H3
InChIKeyKICMLXCDSLXNQV-UHFFFAOYSA-N
MW413.30 g/mol
LogP4.36
Rot. Bonds2

About tert-butyl 3-iodo-4-[(1-methylpiperidin-4-ylidene)methyl]benzoate

tert-butyl 3-iodo-4-[(1-methylpiperidin-4-ylidene)methyl]benzoate (PubChem CID 23145853) has the molecular formula C18H24INO2 and a molecular weight of 413.30 g/mol. Its IUPAC name is tert-butyl 3-iodo-4-[(1-methylpiperidin-4-ylidene)methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-iodo-4-[(1-methylpiperidin-4-ylidene)methyl]benzoate
PubChem CID23145853
Molecular FormulaC18H24INO2
Molecular Weight413.30 g/mol
Exact Mass413.09
IUPAC Nametert-butyl 3-iodo-4-[(1-methylpiperidin-4-ylidene)methyl]benzoate
SMILESCN1CCC(=Cc2ccc(C(=O)OC(C)(C)C)cc2I)CC1
InChIInChI=1S/C18H24INO2/c1-18(2,3)22-17(21)15-6-5-14(16(19)12-15)11-13-7-9-20(4)10-8-13/h5-6,11-12H,7-10H2,1-4H3
InChIKeyKICMLXCDSLXNQV-UHFFFAOYSA-N
XLogP4.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 3-iodo-4-[(1-methylpiperidin-4-ylidene)methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-iodo-4-[(1-methylpiperidin-4-ylidene)methyl]benzoate?
The IUPAC name of tert-butyl 3-iodo-4-[(1-methylpiperidin-4-ylidene)methyl]benzoate (CID 23145853) is tert-butyl 3-iodo-4-[(1-methylpiperidin-4-ylidene)methyl]benzoate.
What is the SMILES notation for tert-butyl 3-iodo-4-[(1-methylpiperidin-4-ylidene)methyl]benzoate?
The canonical SMILES for tert-butyl 3-iodo-4-[(1-methylpiperidin-4-ylidene)methyl]benzoate is CN1CCC(=Cc2ccc(C(=O)OC(C)(C)C)cc2I)CC1.
What is the InChIKey of tert-butyl 3-iodo-4-[(1-methylpiperidin-4-ylidene)methyl]benzoate?
The InChIKey is KICMLXCDSLXNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24INO2/c1-18(2,3)22-17(21)15-6-5-14(16(19)12-15)11-13-7-9-20(4)10-8-13/h5-6,11-12H,7-10H2,1-4H3.
What are the key properties of tert-butyl 3-iodo-4-[(1-methylpiperidin-4-ylidene)methyl]benzoate?
tert-butyl 3-iodo-4-[(1-methylpiperidin-4-ylidene)methyl]benzoate has a molecular weight of 413.30 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-iodo-4-[(1-methylpiperidin-4-ylidene)methyl]benzoate is sourced from PubChem (CID 23145853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).