(2-bromo-5-iodophenyl)-[3-(dimethylamino)piperidin-1-yl]methanone

C14H18BrIN2O — CID 103997408

IUPAC(2-bromo-5-iodophenyl)-[3-(dimethylamino)piperidin-1-yl]methanone
SMILESCN(C)C1CCCN(C(=O)c2cc(I)ccc2Br)C1
InChIInChI=1S/C14H18BrIN2O/c1-17(2)11-4-3-7-18(9-11)14(19)12-8-10(16)5-6-13(12)15/h5-6,8,11H,3-4,7,9H2,1-2H3
InChIKeyMCXFLKIQTHMDGE-UHFFFAOYSA-N
MW437.12 g/mol
LogP3.22
Rot. Bonds2

About (2-bromo-5-iodophenyl)-[3-(dimethylamino)piperidin-1-yl]methanone

(2-bromo-5-iodophenyl)-[3-(dimethylamino)piperidin-1-yl]methanone (PubChem CID 103997408) has the molecular formula C14H18BrIN2O and a molecular weight of 437.12 g/mol. Its IUPAC name is (2-bromo-5-iodophenyl)-[3-(dimethylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-5-iodophenyl)-[3-(dimethylamino)piperidin-1-yl]methanone
PubChem CID103997408
Molecular FormulaC14H18BrIN2O
Molecular Weight437.12 g/mol
Exact Mass435.96
IUPAC Name(2-bromo-5-iodophenyl)-[3-(dimethylamino)piperidin-1-yl]methanone
SMILESCN(C)C1CCCN(C(=O)c2cc(I)ccc2Br)C1
InChIInChI=1S/C14H18BrIN2O/c1-17(2)11-4-3-7-18(9-11)14(19)12-8-10(16)5-6-13(12)15/h5-6,8,11H,3-4,7,9H2,1-2H3
InChIKeyMCXFLKIQTHMDGE-UHFFFAOYSA-N
XLogP3.22
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.12
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-5-sulfanylphenyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 107031635
[3-(dimethylamino)piperidin-1-yl]-(3-iodophenyl)methanone
CID 63079570
(2-bromo-5-iodophenyl)-piperidin-1-ylmethanone
CID 103988956
(4-bromo-2-hydroxyphenyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 63616283
(5-chloro-2-hydroxyphenyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 63090575
[3-(dimethylamino)piperidin-1-yl]-(4-hydroxy-2-methylphenyl)methanone
CID 103863767
[3-(dimethylamino)piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 63091098
(5-amino-2,4-dimethylphenyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 102705708
[3-(dimethylamino)piperidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone
CID 79523643
(2,3-dihydroxyphenyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 114344485
(2-bromo-4-pyridinyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 103752700
[3-(dimethylamino)azetidin-1-yl]-(2-fluoro-5-iodophenyl)methanone
CID 172646753

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-iodophenyl)-[3-(dimethylamino)piperidin-1-yl]methanone?
The IUPAC name of (2-bromo-5-iodophenyl)-[3-(dimethylamino)piperidin-1-yl]methanone (CID 103997408) is (2-bromo-5-iodophenyl)-[3-(dimethylamino)piperidin-1-yl]methanone.
What is the SMILES notation for (2-bromo-5-iodophenyl)-[3-(dimethylamino)piperidin-1-yl]methanone?
The canonical SMILES for (2-bromo-5-iodophenyl)-[3-(dimethylamino)piperidin-1-yl]methanone is CN(C)C1CCCN(C(=O)c2cc(I)ccc2Br)C1.
What is the InChIKey of (2-bromo-5-iodophenyl)-[3-(dimethylamino)piperidin-1-yl]methanone?
The InChIKey is MCXFLKIQTHMDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrIN2O/c1-17(2)11-4-3-7-18(9-11)14(19)12-8-10(16)5-6-13(12)15/h5-6,8,11H,3-4,7,9H2,1-2H3.
What are the key properties of (2-bromo-5-iodophenyl)-[3-(dimethylamino)piperidin-1-yl]methanone?
(2-bromo-5-iodophenyl)-[3-(dimethylamino)piperidin-1-yl]methanone has a molecular weight of 437.12 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-iodophenyl)-[3-(dimethylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 103997408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).