2-(1,3,5-trimethylpiperidin-1-ium-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate

C18H28ClN2O3+ — CID 22361889

IUPAC2-(1,3,5-trimethylpiperidin-1-ium-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCC[N+]1(C)CC(C)CC(C)C1
InChIInChI=1S/C18H27ClN2O3/c1-12-7-13(2)11-21(3,10-12)5-6-24-18(22)14-8-15(19)16(20)9-17(14)23-4/h8-9,12-13H,5-7,10-11H2,1-4H3,(H-,20,22)/p+1
InChIKeyNUMNEMGGPFROBE-UHFFFAOYSA-O
MW355.89 g/mol
LogP3.21
Rot. Bonds5

About 2-(1,3,5-trimethylpiperidin-1-ium-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate

2-(1,3,5-trimethylpiperidin-1-ium-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate (PubChem CID 22361889) has the molecular formula C18H28ClN2O3+ and a molecular weight of 355.89 g/mol. Its IUPAC name is 2-(1,3,5-trimethylpiperidin-1-ium-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name2-(1,3,5-trimethylpiperidin-1-ium-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate
PubChem CID22361889
Molecular FormulaC18H28ClN2O3+
Molecular Weight355.89 g/mol
Exact Mass355.18
IUPAC Name2-(1,3,5-trimethylpiperidin-1-ium-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCC[N+]1(C)CC(C)CC(C)C1
InChIInChI=1S/C18H27ClN2O3/c1-12-7-13(2)11-21(3,10-12)5-6-24-18(22)14-8-15(19)16(20)9-17(14)23-4/h8-9,12-13H,5-7,10-11H2,1-4H3,(H-,20,22)/p+1
InChIKeyNUMNEMGGPFROBE-UHFFFAOYSA-O
XLogP3.21
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-(dimethylamino)ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 10802184
3,3-dimethylbutyl 4-amino-5-chloro-2-methoxybenzoate
CID 60733590
(3,4-dimethylcyclohexyl) 4-amino-5-chloro-2-methoxybenzoate
CID 64746500
1-[2-(4-amino-5-chloro-2-methoxybenzoyl)oxyethyl]piperidine-4-carboxylic acid
CID 11696133
sodium 4-amino-5-chloro-2-methoxybenzoate
CID 24820370
(2-oxo-2-pyrrolidin-1-ylethyl) 4-amino-5-chloro-2-methoxybenzoate
CID 2371999
oxolan-3-ylmethyl 4-amino-5-chloro-2-methoxybenzoate
CID 61238863
[2-(1-adamantylamino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 7414375
[2-(azepan-1-yl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 4828916
[2-(4-chlorophenyl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2584162
4-amino-5-chloro-2-methoxy-N-[(3-methylcyclohexyl)methyl]benzamide;hydrochloride
CID 119750288
2-[4-[(2-methylpropanoylamino)methyl]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 42625575

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,5-trimethylpiperidin-1-ium-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate?
The IUPAC name of 2-(1,3,5-trimethylpiperidin-1-ium-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate (CID 22361889) is 2-(1,3,5-trimethylpiperidin-1-ium-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate.
What is the SMILES notation for 2-(1,3,5-trimethylpiperidin-1-ium-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate?
The canonical SMILES for 2-(1,3,5-trimethylpiperidin-1-ium-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate is COc1cc(N)c(Cl)cc1C(=O)OCC[N+]1(C)CC(C)CC(C)C1.
What is the InChIKey of 2-(1,3,5-trimethylpiperidin-1-ium-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate?
The InChIKey is NUMNEMGGPFROBE-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H27ClN2O3/c1-12-7-13(2)11-21(3,10-12)5-6-24-18(22)14-8-15(19)16(20)9-17(14)23-4/h8-9,12-13H,5-7,10-11H2,1-4H3,(H-,20,22)/p+1.
What are the key properties of 2-(1,3,5-trimethylpiperidin-1-ium-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate?
2-(1,3,5-trimethylpiperidin-1-ium-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate has a molecular weight of 355.89 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,5-trimethylpiperidin-1-ium-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 22361889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).