(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidin-1-ium-2-carboxamide;chloride;hydrate

C17H29ClN2O2 — CID 53262281

IUPAC(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidin-1-ium-2-carboxamide;chloride;hydrate
SMILESCCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)cccc1C.O.[Cl-]
InChIInChI=1S/C17H26N2O.ClH.H2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3;;/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20);1H;1H2/t15-;;/m0../s1
InChIKeyVSHFRHVKMYGBJL-CKUXDGONSA-N
MW328.88 g/mol
LogP-1.73
Rot. Bonds4

About (2S)-N-(2,6-dimethylphenyl)-1-propylpiperidin-1-ium-2-carboxamide;chloride;hydrate

(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidin-1-ium-2-carboxamide;chloride;hydrate (PubChem CID 53262281) has the molecular formula C17H29ClN2O2 and a molecular weight of 328.88 g/mol. Its IUPAC name is (2S)-N-(2,6-dimethylphenyl)-1-propylpiperidin-1-ium-2-carboxamide;chloride;hydrate.

Molecular Properties

Compound Name(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidin-1-ium-2-carboxamide;chloride;hydrate
PubChem CID53262281
Molecular FormulaC17H29ClN2O2
Molecular Weight328.88 g/mol
Exact Mass328.19
IUPAC Name(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidin-1-ium-2-carboxamide;chloride;hydrate
SMILESCCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)cccc1C.O.[Cl-]
InChIInChI=1S/C17H26N2O.ClH.H2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3;;/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20);1H;1H2/t15-;;/m0../s1
InChIKeyVSHFRHVKMYGBJL-CKUXDGONSA-N
XLogP-1.73
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.88
LogP ≤ 5-1.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze (2S)-N-(2,6-dimethylphenyl)-1-propylpiperidin-1-ium-2-carboxamide;chloride;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,6-dimethylphenyl)-1-propylpiperidin-1-ium-2-carboxamide;chloride;hydrate?
The IUPAC name of (2S)-N-(2,6-dimethylphenyl)-1-propylpiperidin-1-ium-2-carboxamide;chloride;hydrate (CID 53262281) is (2S)-N-(2,6-dimethylphenyl)-1-propylpiperidin-1-ium-2-carboxamide;chloride;hydrate.
What is the SMILES notation for (2S)-N-(2,6-dimethylphenyl)-1-propylpiperidin-1-ium-2-carboxamide;chloride;hydrate?
The canonical SMILES for (2S)-N-(2,6-dimethylphenyl)-1-propylpiperidin-1-ium-2-carboxamide;chloride;hydrate is CCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)cccc1C.O.[Cl-].
What is the InChIKey of (2S)-N-(2,6-dimethylphenyl)-1-propylpiperidin-1-ium-2-carboxamide;chloride;hydrate?
The InChIKey is VSHFRHVKMYGBJL-CKUXDGONSA-N. The full InChI is InChI=1S/C17H26N2O.ClH.H2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3;;/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20);1H;1H2/t15-;;/m0../s1.
What are the key properties of (2S)-N-(2,6-dimethylphenyl)-1-propylpiperidin-1-ium-2-carboxamide;chloride;hydrate?
(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidin-1-ium-2-carboxamide;chloride;hydrate has a molecular weight of 328.88 g/mol, XLogP of -1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,6-dimethylphenyl)-1-propylpiperidin-1-ium-2-carboxamide;chloride;hydrate is sourced from PubChem (CID 53262281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).