(3-chloro-4-iodophenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone

C14H18ClIN2O — CID 103209404

IUPAC(3-chloro-4-iodophenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
SMILESCNCC1CCCCN1C(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C14H18ClIN2O/c1-17-9-11-4-2-3-7-18(11)14(19)10-5-6-13(16)12(15)8-10/h5-6,8,11,17H,2-4,7,9H2,1H3
InChIKeyODRCJWVCTHNKRL-UHFFFAOYSA-N
MW392.67 g/mol
LogP3.16
Rot. Bonds3

About (3-chloro-4-iodophenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone

(3-chloro-4-iodophenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone (PubChem CID 103209404) has the molecular formula C14H18ClIN2O and a molecular weight of 392.67 g/mol. Its IUPAC name is (3-chloro-4-iodophenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-iodophenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
PubChem CID103209404
Molecular FormulaC14H18ClIN2O
Molecular Weight392.67 g/mol
Exact Mass392.02
IUPAC Name(3-chloro-4-iodophenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
SMILESCNCC1CCCCN1C(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C14H18ClIN2O/c1-17-9-11-4-2-3-7-18(11)14(19)10-5-6-13(16)12(15)8-10/h5-6,8,11,17H,2-4,7,9H2,1H3
InChIKeyODRCJWVCTHNKRL-UHFFFAOYSA-N
XLogP3.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.67
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-3-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119651989
(3-chloro-4-iodophenyl)-(2-methylpiperidin-1-yl)methanone
CID 103734678
(4-chlorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650883
(3-hydroxyphenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 63250409
(3,5-dihydroxyphenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 107704932
[2-(methylaminomethyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 63249644
1-(3-chloro-4-iodobenzoyl)piperidine-2-carbothioamide
CID 103220798
(2-chloro-4-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119649835
1-(3-chloro-4-iodobenzoyl)-N'-hydroxypiperidine-2-carboximidamide
CID 103211616
(3,4-dichlorophenyl)-[(2S)-2-ethylpiperidin-1-yl]methanone
CID 898025
(3-chloro-2-methylphenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 107098111
(4-hydroxy-3-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 107672250

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-iodophenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-iodophenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone (CID 103209404) is (3-chloro-4-iodophenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-iodophenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-iodophenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone is CNCC1CCCCN1C(=O)c1ccc(I)c(Cl)c1.
What is the InChIKey of (3-chloro-4-iodophenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone?
The InChIKey is ODRCJWVCTHNKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClIN2O/c1-17-9-11-4-2-3-7-18(11)14(19)10-5-6-13(16)12(15)8-10/h5-6,8,11,17H,2-4,7,9H2,1H3.
What are the key properties of (3-chloro-4-iodophenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone?
(3-chloro-4-iodophenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone has a molecular weight of 392.67 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-iodophenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 103209404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).