2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-iodophenyl)acetamide

C15H22IN2O+ — CID 8930854

IUPAC2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-iodophenyl)acetamide
SMILESC[C@@H]1C[C@H](C)C[NH+](CC(=O)Nc2ccccc2I)C1
InChIInChI=1S/C15H21IN2O/c1-11-7-12(2)9-18(8-11)10-15(19)17-14-6-4-3-5-13(14)16/h3-6,11-12H,7-10H2,1-2H3,(H,17,19)/p+1/t11-,12+
InChIKeyGNLRCRWMPMKLOX-TXEJJXNPSA-O
MW373.26 g/mol
LogP1.79
Rot. Bonds3

About 2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-iodophenyl)acetamide

2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-iodophenyl)acetamide (PubChem CID 8930854) has the molecular formula C15H22IN2O+ and a molecular weight of 373.26 g/mol. Its IUPAC name is 2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-iodophenyl)acetamide.

Molecular Properties

Compound Name2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-iodophenyl)acetamide
PubChem CID8930854
Molecular FormulaC15H22IN2O+
Molecular Weight373.26 g/mol
Exact Mass373.08
IUPAC Name2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-iodophenyl)acetamide
SMILESC[C@@H]1C[C@H](C)C[NH+](CC(=O)Nc2ccccc2I)C1
InChIInChI=1S/C15H21IN2O/c1-11-7-12(2)9-18(8-11)10-15(19)17-14-6-4-3-5-13(14)16/h3-6,11-12H,7-10H2,1-2H3,(H,17,19)/p+1/t11-,12+
InChIKeyGNLRCRWMPMKLOX-TXEJJXNPSA-O
XLogP1.79
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.26
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 8930682
methyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 8930705
ethyl 2-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 8930711
2-(azocan-1-ium-1-yl)-N-(2-iodophenyl)acetamide
CID 2655331
N-benzyl-2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzamide
CID 8542721
N-(2,3-dimethylphenyl)-2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]acetamide
CID 8929915
4-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 8930945
2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(phenylcarbamoyl)acetamide
CID 8540748
2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(phenylcarbamoyl)acetamide
CID 8540741
N-benzhydryl-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide
CID 7406184
N'-[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]benzohydrazide
CID 8904662
3-(3,5-dimethylpiperidin-1-ium-1-yl)-N-(2-methylphenyl)propanamide
CID 4742360

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-iodophenyl)acetamide?
The IUPAC name of 2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-iodophenyl)acetamide (CID 8930854) is 2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-iodophenyl)acetamide.
What is the SMILES notation for 2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-iodophenyl)acetamide?
The canonical SMILES for 2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-iodophenyl)acetamide is C[C@@H]1C[C@H](C)C[NH+](CC(=O)Nc2ccccc2I)C1.
What is the InChIKey of 2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-iodophenyl)acetamide?
The InChIKey is GNLRCRWMPMKLOX-TXEJJXNPSA-O. The full InChI is InChI=1S/C15H21IN2O/c1-11-7-12(2)9-18(8-11)10-15(19)17-14-6-4-3-5-13(14)16/h3-6,11-12H,7-10H2,1-2H3,(H,17,19)/p+1/t11-,12+.
What are the key properties of 2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-iodophenyl)acetamide?
2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-iodophenyl)acetamide has a molecular weight of 373.26 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-iodophenyl)acetamide is sourced from PubChem (CID 8930854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).