(2S)-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide

C18H29N2O2+ — CID 9430869

IUPAC(2S)-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide
SMILESCCOc1ccccc1NC(=O)[C@H](C)[NH+]1C[C@@H](C)C[C@H](C)C1
InChIInChI=1S/C18H28N2O2/c1-5-22-17-9-7-6-8-16(17)19-18(21)15(4)20-11-13(2)10-14(3)12-20/h6-9,13-15H,5,10-12H2,1-4H3,(H,19,21)/p+1/t13-,14-,15-/m0/s1
InChIKeySMZLEVIMYZYYCQ-KKUMJFAQSA-O
MW305.44 g/mol
LogP1.97
Rot. Bonds5

About (2S)-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide

(2S)-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide (PubChem CID 9430869) has the molecular formula C18H29N2O2+ and a molecular weight of 305.44 g/mol. Its IUPAC name is (2S)-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide
PubChem CID9430869
Molecular FormulaC18H29N2O2+
Molecular Weight305.44 g/mol
Exact Mass305.22
IUPAC Name(2S)-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide
SMILESCCOc1ccccc1NC(=O)[C@H](C)[NH+]1C[C@@H](C)C[C@H](C)C1
InChIInChI=1S/C18H28N2O2/c1-5-22-17-9-7-6-8-16(17)19-18(21)15(4)20-11-13(2)10-14(3)12-20/h6-9,13-15H,5,10-12H2,1-4H3,(H,19,21)/p+1/t13-,14-,15-/m0/s1
InChIKeySMZLEVIMYZYYCQ-KKUMJFAQSA-O
XLogP1.97
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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(2S)-2-amino-N-(2-ethoxyphenyl)propanamide;hydrochloride
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[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]-propan-2-ylazanium
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2-(4-ethoxyanilino)-N-(2-ethoxyphenyl)propanamide
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(2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-ethoxyphenyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide?
The IUPAC name of (2S)-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide (CID 9430869) is (2S)-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide is CCOc1ccccc1NC(=O)[C@H](C)[NH+]1C[C@@H](C)C[C@H](C)C1.
What is the InChIKey of (2S)-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide?
The InChIKey is SMZLEVIMYZYYCQ-KKUMJFAQSA-O. The full InChI is InChI=1S/C18H28N2O2/c1-5-22-17-9-7-6-8-16(17)19-18(21)15(4)20-11-13(2)10-14(3)12-20/h6-9,13-15H,5,10-12H2,1-4H3,(H,19,21)/p+1/t13-,14-,15-/m0/s1.
What are the key properties of (2S)-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide?
(2S)-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide has a molecular weight of 305.44 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide is sourced from PubChem (CID 9430869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).