2-(1-methylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate

C16H20I3NO2 — CID 154609203

IUPAC2-(1-methylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate
SMILESCN1CCC(C(C)(C)OC(=O)c2cc(I)cc(I)c2I)CC1
InChIInChI=1S/C16H20I3NO2/c1-16(2,10-4-6-20(3)7-5-10)22-15(21)12-8-11(17)9-13(18)14(12)19/h8-10H,4-7H2,1-3H3
InChIKeySRESCQFHDLTFSF-UHFFFAOYSA-N
MW639.05 g/mol
LogP4.78
Rot. Bonds3

About 2-(1-methylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate

2-(1-methylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate (PubChem CID 154609203) has the molecular formula C16H20I3NO2 and a molecular weight of 639.05 g/mol. Its IUPAC name is 2-(1-methylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate.

Molecular Properties

Compound Name2-(1-methylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate
PubChem CID154609203
Molecular FormulaC16H20I3NO2
Molecular Weight639.05 g/mol
Exact Mass638.86
IUPAC Name2-(1-methylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate
SMILESCN1CCC(C(C)(C)OC(=O)c2cc(I)cc(I)c2I)CC1
InChIInChI=1S/C16H20I3NO2/c1-16(2,10-4-6-20(3)7-5-10)22-15(21)12-8-11(17)9-13(18)14(12)19/h8-10H,4-7H2,1-3H3
InChIKeySRESCQFHDLTFSF-UHFFFAOYSA-N
XLogP4.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.05
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-(1-methylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate with MolForge

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

Launch Full Analysis

Related Compounds

2-(azetidin-1-ium-3-yl)propan-2-yl 2,3,5-triiodobenzoate
CID 154609498
2-(1,2,6-trimethylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate
CID 154609295
2-(2,6-dimethylpiperidin-1-ium-4-yl)propan-2-yl 2,3,5-triiodobenzoate
CID 154609352
2-(2,6-dimethylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate
CID 154609195
2-piperidin-4-ylpropan-2-yl 3,5-diiodo-2-methoxybenzoate
CID 166931063
1-(2,3,5-triiodophenyl)ethanone
CID 66827286
2-piperidin-4-ylpropan-2-yl 2-bromo-5-iodobenzoate
CID 154609291
[3-(2-hydroxy-3,5-diiodobenzoyl)oxy-5-(2-piperidin-4-ylpropan-2-yloxycarbonyl)phenyl] 2-hydroxy-3,5-diiodobenzoate
CID 154609301
(6-methyl-1,4,8,11-tetraoxa-6-azadispiro[4.1.47.35]tetradecan-13-yl) 2,3,5-triiodobenzoate
CID 170393049
2-piperidin-4-ylpropan-2-yl 4-iodo-2-methoxybenzoate
CID 154609279
[2-[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]-3-oxo-3-(2-piperidin-4-ylpropan-2-yloxy)propyl] 2-hydroxy-3,5-diiodobenzoate
CID 154609304
2-piperidin-4-ylpropan-2-yl 3-bromo-5-iodobenzoate
CID 154609259

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate?
The IUPAC name of 2-(1-methylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate (CID 154609203) is 2-(1-methylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate.
What is the SMILES notation for 2-(1-methylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate?
The canonical SMILES for 2-(1-methylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate is CN1CCC(C(C)(C)OC(=O)c2cc(I)cc(I)c2I)CC1.
What is the InChIKey of 2-(1-methylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate?
The InChIKey is SRESCQFHDLTFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20I3NO2/c1-16(2,10-4-6-20(3)7-5-10)22-15(21)12-8-11(17)9-13(18)14(12)19/h8-10H,4-7H2,1-3H3.
What are the key properties of 2-(1-methylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate?
2-(1-methylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate has a molecular weight of 639.05 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate is sourced from PubChem (CID 154609203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).