(1-methylpiperidin-4-yl)methyl 2,3,6-triiodobenzoate

C14H16I3NO2 — CID 146365541

IUPAC(1-methylpiperidin-4-yl)methyl 2,3,6-triiodobenzoate
SMILESCN1CCC(COC(=O)c2c(I)ccc(I)c2I)CC1
InChIInChI=1S/C14H16I3NO2/c1-18-6-4-9(5-7-18)8-20-14(19)12-10(15)2-3-11(16)13(12)17/h2-3,9H,4-8H2,1H3
InChIKeyPJZFWWKEUPTALI-UHFFFAOYSA-N
MW611.00 g/mol
LogP4.00
Rot. Bonds3

About (1-methylpiperidin-4-yl)methyl 2,3,6-triiodobenzoate

(1-methylpiperidin-4-yl)methyl 2,3,6-triiodobenzoate (PubChem CID 146365541) has the molecular formula C14H16I3NO2 and a molecular weight of 611.00 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl)methyl 2,3,6-triiodobenzoate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl)methyl 2,3,6-triiodobenzoate
PubChem CID146365541
Molecular FormulaC14H16I3NO2
Molecular Weight611.00 g/mol
Exact Mass610.83
IUPAC Name(1-methylpiperidin-4-yl)methyl 2,3,6-triiodobenzoate
SMILESCN1CCC(COC(=O)c2c(I)ccc(I)c2I)CC1
InChIInChI=1S/C14H16I3NO2/c1-18-6-4-9(5-7-18)8-20-14(19)12-10(15)2-3-11(16)13(12)17/h2-3,9H,4-8H2,1H3
InChIKeyPJZFWWKEUPTALI-UHFFFAOYSA-N
XLogP4.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.00
LogP ≤ 54.00
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'}

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Related Compounds

(1-methylpiperidin-4-yl)methyl 3-(methylamino)-2-phenylpropanoate
CID 138483088
1-methyl-4-[(4-methylphenoxy)methyl]piperidine
CID 123249578
1-methyl-4-[(1-methylpiperidin-4-yl)methoxymethyl]piperidine
CID 142760200
2-iodo-1-N-[(1-methylpiperidin-4-yl)methyl]benzene-1,4-diamine
CID 66094994
(1-methylpiperidin-4-yl)methyl (1E)-3-amino-2-methyl-N-phenylpropanehydrazonate
CID 142337279
cyclopropylmethyl 2-amino-6-methylbenzoate
CID 61310985
(1-methylpiperidin-4-yl)methoxycarbonyloxymethyl formate
CID 87296343
[(3R)-1-methylpyrrolidin-3-yl]methyl N-(2-bromophenyl)carbamate
CID 121425420
methyl 2-(aminomethyl)-3-(1-methylpiperidin-4-yl)propanoate
CID 112709329
(1-butylpiperidin-4-yl)methyl 2-chloro-1-methylindole-3-carboxylate
CID 54331187
cyclohexylmethyl 1,5-dimethylpyrrole-2-carboxylate
CID 55449216
(1-methylpiperidin-4-yl)methyl 4-methylpiperidine-4-carboxylate
CID 144963019

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl)methyl 2,3,6-triiodobenzoate?
The IUPAC name of (1-methylpiperidin-4-yl)methyl 2,3,6-triiodobenzoate (CID 146365541) is (1-methylpiperidin-4-yl)methyl 2,3,6-triiodobenzoate.
What is the SMILES notation for (1-methylpiperidin-4-yl)methyl 2,3,6-triiodobenzoate?
The canonical SMILES for (1-methylpiperidin-4-yl)methyl 2,3,6-triiodobenzoate is CN1CCC(COC(=O)c2c(I)ccc(I)c2I)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl)methyl 2,3,6-triiodobenzoate?
The InChIKey is PJZFWWKEUPTALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16I3NO2/c1-18-6-4-9(5-7-18)8-20-14(19)12-10(15)2-3-11(16)13(12)17/h2-3,9H,4-8H2,1H3.
What are the key properties of (1-methylpiperidin-4-yl)methyl 2,3,6-triiodobenzoate?
(1-methylpiperidin-4-yl)methyl 2,3,6-triiodobenzoate has a molecular weight of 611.00 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl)methyl 2,3,6-triiodobenzoate is sourced from PubChem (CID 146365541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).