(2S,4R)-4-(2-chloroethyl)-N-(2,6-dimethylphenyl)-1-propylpiperidin-1-ium-2-carboxamide chloride

C19H30Cl2N2O — CID 159335658

IUPAC(2S,4R)-4-(2-chloroethyl)-N-(2,6-dimethylphenyl)-1-propylpiperidin-1-ium-2-carboxamide chloride
SMILESCCC[NH+]1CC[C@@H](CCCl)C[C@H]1C(=O)Nc1c(C)cccc1C.[Cl-]
InChIInChI=1S/C19H29ClN2O.ClH/c1-4-11-22-12-9-16(8-10-20)13-17(22)19(23)21-18-14(2)6-5-7-15(18)3;/h5-7,16-17H,4,8-13H2,1-3H3,(H,21,23);1H/t16-,17+;/m1./s1
InChIKeyLFMPPCNPDMRUIV-PPPUBMIESA-N
MW373.37 g/mol
LogP-0.05
Rot. Bonds6

About (2S,4R)-4-(2-chloroethyl)-N-(2,6-dimethylphenyl)-1-propylpiperidin-1-ium-2-carboxamide chloride

(2S,4R)-4-(2-chloroethyl)-N-(2,6-dimethylphenyl)-1-propylpiperidin-1-ium-2-carboxamide chloride (PubChem CID 159335658) has the molecular formula C19H30Cl2N2O and a molecular weight of 373.37 g/mol. Its IUPAC name is (2S,4R)-4-(2-chloroethyl)-N-(2,6-dimethylphenyl)-1-propylpiperidin-1-ium-2-carboxamide chloride.

Molecular Properties

Compound Name(2S,4R)-4-(2-chloroethyl)-N-(2,6-dimethylphenyl)-1-propylpiperidin-1-ium-2-carboxamide chloride
PubChem CID159335658
Molecular FormulaC19H30Cl2N2O
Molecular Weight373.37 g/mol
Exact Mass372.17
IUPAC Name(2S,4R)-4-(2-chloroethyl)-N-(2,6-dimethylphenyl)-1-propylpiperidin-1-ium-2-carboxamide chloride
SMILESCCC[NH+]1CC[C@@H](CCCl)C[C@H]1C(=O)Nc1c(C)cccc1C.[Cl-]
InChIInChI=1S/C19H29ClN2O.ClH/c1-4-11-22-12-9-16(8-10-20)13-17(22)19(23)21-18-14(2)6-5-7-15(18)3;/h5-7,16-17H,4,8-13H2,1-3H3,(H,21,23);1H/t16-,17+;/m1./s1
InChIKeyLFMPPCNPDMRUIV-PPPUBMIESA-N
XLogP-0.05
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(2-chloroethyl)-N-(2,6-dimethylphenyl)-1-propylpiperidin-1-ium-2-carboxamide chloride?
The IUPAC name of (2S,4R)-4-(2-chloroethyl)-N-(2,6-dimethylphenyl)-1-propylpiperidin-1-ium-2-carboxamide chloride (CID 159335658) is (2S,4R)-4-(2-chloroethyl)-N-(2,6-dimethylphenyl)-1-propylpiperidin-1-ium-2-carboxamide chloride.
What is the SMILES notation for (2S,4R)-4-(2-chloroethyl)-N-(2,6-dimethylphenyl)-1-propylpiperidin-1-ium-2-carboxamide chloride?
The canonical SMILES for (2S,4R)-4-(2-chloroethyl)-N-(2,6-dimethylphenyl)-1-propylpiperidin-1-ium-2-carboxamide chloride is CCC[NH+]1CC[C@@H](CCCl)C[C@H]1C(=O)Nc1c(C)cccc1C.[Cl-].
What is the InChIKey of (2S,4R)-4-(2-chloroethyl)-N-(2,6-dimethylphenyl)-1-propylpiperidin-1-ium-2-carboxamide chloride?
The InChIKey is LFMPPCNPDMRUIV-PPPUBMIESA-N. The full InChI is InChI=1S/C19H29ClN2O.ClH/c1-4-11-22-12-9-16(8-10-20)13-17(22)19(23)21-18-14(2)6-5-7-15(18)3;/h5-7,16-17H,4,8-13H2,1-3H3,(H,21,23);1H/t16-,17+;/m1./s1.
What are the key properties of (2S,4R)-4-(2-chloroethyl)-N-(2,6-dimethylphenyl)-1-propylpiperidin-1-ium-2-carboxamide chloride?
(2S,4R)-4-(2-chloroethyl)-N-(2,6-dimethylphenyl)-1-propylpiperidin-1-ium-2-carboxamide chloride has a molecular weight of 373.37 g/mol, XLogP of -0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(2-chloroethyl)-N-(2,6-dimethylphenyl)-1-propylpiperidin-1-ium-2-carboxamide chloride is sourced from PubChem (CID 159335658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).