(3-chloro-4-methylpiperidin-1-yl)-(2-iodophenyl)methanone

C13H15ClINO — CID 102961362

IUPAC(3-chloro-4-methylpiperidin-1-yl)-(2-iodophenyl)methanone
SMILESCC1CCN(C(=O)c2ccccc2I)CC1Cl
InChIInChI=1S/C13H15ClINO/c1-9-6-7-16(8-11(9)14)13(17)10-4-2-3-5-12(10)15/h2-5,9,11H,6-8H2,1H3
InChIKeyIBOKUOJKNIFEPU-UHFFFAOYSA-N
MW363.63 g/mol
LogP3.38
Rot. Bonds1

About (3-chloro-4-methylpiperidin-1-yl)-(2-iodophenyl)methanone

(3-chloro-4-methylpiperidin-1-yl)-(2-iodophenyl)methanone (PubChem CID 102961362) has the molecular formula C13H15ClINO and a molecular weight of 363.63 g/mol. Its IUPAC name is (3-chloro-4-methylpiperidin-1-yl)-(2-iodophenyl)methanone.

Molecular Properties

Compound Name(3-chloro-4-methylpiperidin-1-yl)-(2-iodophenyl)methanone
PubChem CID102961362
Molecular FormulaC13H15ClINO
Molecular Weight363.63 g/mol
Exact Mass362.99
IUPAC Name(3-chloro-4-methylpiperidin-1-yl)-(2-iodophenyl)methanone
SMILESCC1CCN(C(=O)c2ccccc2I)CC1Cl
InChIInChI=1S/C13H15ClINO/c1-9-6-7-16(8-11(9)14)13(17)10-4-2-3-5-12(10)15/h2-5,9,11H,6-8H2,1H3
InChIKeyIBOKUOJKNIFEPU-UHFFFAOYSA-N
XLogP3.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.63
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3-chloro-4-methylpiperidin-1-yl)-(2-iodophenyl)methanone 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

(3-hydroxypyrrolidin-1-yl)-(2-iodophenyl)methanone
CID 55211972
(3,4-diaminopiperidin-1-yl)-(2-iodophenyl)methanone
CID 22008221
(2-iodophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81426406
(2-iodophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 62947262
(3-chloro-4-methylpiperidin-1-yl)-naphthalen-2-ylmethanone
CID 102961716
(2-bromofuran-3-yl)-(3-chloro-4-methylpiperidin-1-yl)methanone
CID 106856247
(3-chloro-4-methylpiperidin-1-yl)-(2,5-difluorophenyl)methanone
CID 102961379
(2-iodophenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 63980357
cyclopropyl-[4-(2-iodobenzoyl)piperazin-1-yl]methanone
CID 46564727
(2-iodophenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 66371651
(2-iodophenyl)-piperidin-1-ylmethanone
CID 962070
(2-iodophenyl)-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]methanone
CID 90639097

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylpiperidin-1-yl)-(2-iodophenyl)methanone?
The IUPAC name of (3-chloro-4-methylpiperidin-1-yl)-(2-iodophenyl)methanone (CID 102961362) is (3-chloro-4-methylpiperidin-1-yl)-(2-iodophenyl)methanone.
What is the SMILES notation for (3-chloro-4-methylpiperidin-1-yl)-(2-iodophenyl)methanone?
The canonical SMILES for (3-chloro-4-methylpiperidin-1-yl)-(2-iodophenyl)methanone is CC1CCN(C(=O)c2ccccc2I)CC1Cl.
What is the InChIKey of (3-chloro-4-methylpiperidin-1-yl)-(2-iodophenyl)methanone?
The InChIKey is IBOKUOJKNIFEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClINO/c1-9-6-7-16(8-11(9)14)13(17)10-4-2-3-5-12(10)15/h2-5,9,11H,6-8H2,1H3.
What are the key properties of (3-chloro-4-methylpiperidin-1-yl)-(2-iodophenyl)methanone?
(3-chloro-4-methylpiperidin-1-yl)-(2-iodophenyl)methanone has a molecular weight of 363.63 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylpiperidin-1-yl)-(2-iodophenyl)methanone is sourced from PubChem (CID 102961362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).