3-(3,5-dimethylpiperidin-1-ium-1-yl)-N-(2-methylphenyl)propanamide

C17H27N2O+ — CID 4742360

IUPAC3-(3,5-dimethylpiperidin-1-ium-1-yl)-N-(2-methylphenyl)propanamide
SMILESCc1ccccc1NC(=O)CC[NH+]1CC(C)CC(C)C1
InChIInChI=1S/C17H26N2O/c1-13-10-14(2)12-19(11-13)9-8-17(20)18-16-7-5-4-6-15(16)3/h4-7,13-14H,8-12H2,1-3H3,(H,18,20)/p+1
InChIKeyXHXLAZLJYDRIJF-UHFFFAOYSA-O
MW275.42 g/mol
LogP1.88
Rot. Bonds4

About 3-(3,5-dimethylpiperidin-1-ium-1-yl)-N-(2-methylphenyl)propanamide

3-(3,5-dimethylpiperidin-1-ium-1-yl)-N-(2-methylphenyl)propanamide (PubChem CID 4742360) has the molecular formula C17H27N2O+ and a molecular weight of 275.42 g/mol. Its IUPAC name is 3-(3,5-dimethylpiperidin-1-ium-1-yl)-N-(2-methylphenyl)propanamide.

Molecular Properties

Compound Name3-(3,5-dimethylpiperidin-1-ium-1-yl)-N-(2-methylphenyl)propanamide
PubChem CID4742360
Molecular FormulaC17H27N2O+
Molecular Weight275.42 g/mol
Exact Mass275.21
IUPAC Name3-(3,5-dimethylpiperidin-1-ium-1-yl)-N-(2-methylphenyl)propanamide
SMILESCc1ccccc1NC(=O)CC[NH+]1CC(C)CC(C)C1
InChIInChI=1S/C17H26N2O/c1-13-10-14(2)12-19(11-13)9-8-17(20)18-16-7-5-4-6-15(16)3/h4-7,13-14H,8-12H2,1-3H3,(H,18,20)/p+1
InChIKeyXHXLAZLJYDRIJF-UHFFFAOYSA-O
XLogP1.88
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-methylphenyl)propanamide
CID 7334329
3-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-phenylpropanamide
CID 7460108
N-(4-bromophenyl)-3-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide
CID 6941596
N-(2,3-dimethylphenyl)-2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]acetamide
CID 8929915
2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-iodophenyl)acetamide
CID 8930854
ethyl 4-[3-(2-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 4745816
3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(2-fluorophenyl)propanamide
CID 6941474
2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 8930682
N-(2,5-dimethylphenyl)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propanamide
CID 7343530
2-[(2-methylcyclopropyl)amino]-N-(2-methylphenyl)acetamide
CID 62398147
3-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(2-methoxyphenyl)propanamide
CID 6937956
ethyl 2-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 8930711

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpiperidin-1-ium-1-yl)-N-(2-methylphenyl)propanamide?
The IUPAC name of 3-(3,5-dimethylpiperidin-1-ium-1-yl)-N-(2-methylphenyl)propanamide (CID 4742360) is 3-(3,5-dimethylpiperidin-1-ium-1-yl)-N-(2-methylphenyl)propanamide.
What is the SMILES notation for 3-(3,5-dimethylpiperidin-1-ium-1-yl)-N-(2-methylphenyl)propanamide?
The canonical SMILES for 3-(3,5-dimethylpiperidin-1-ium-1-yl)-N-(2-methylphenyl)propanamide is Cc1ccccc1NC(=O)CC[NH+]1CC(C)CC(C)C1.
What is the InChIKey of 3-(3,5-dimethylpiperidin-1-ium-1-yl)-N-(2-methylphenyl)propanamide?
The InChIKey is XHXLAZLJYDRIJF-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H26N2O/c1-13-10-14(2)12-19(11-13)9-8-17(20)18-16-7-5-4-6-15(16)3/h4-7,13-14H,8-12H2,1-3H3,(H,18,20)/p+1.
What are the key properties of 3-(3,5-dimethylpiperidin-1-ium-1-yl)-N-(2-methylphenyl)propanamide?
3-(3,5-dimethylpiperidin-1-ium-1-yl)-N-(2-methylphenyl)propanamide has a molecular weight of 275.42 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpiperidin-1-ium-1-yl)-N-(2-methylphenyl)propanamide is sourced from PubChem (CID 4742360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).