2-(2-methylpiperidin-1-yl)ethyl 3-amino-5-chloro-2-methoxybenzoate

C16H23ClN2O3 — CID 102065533

IUPAC2-(2-methylpiperidin-1-yl)ethyl 3-amino-5-chloro-2-methoxybenzoate
SMILESCOc1c(N)cc(Cl)cc1C(=O)OCCN1CCCCC1C
InChIInChI=1S/C16H23ClN2O3/c1-11-5-3-4-6-19(11)7-8-22-16(20)13-9-12(17)10-14(18)15(13)21-2/h9-11H,3-8,18H2,1-2H3
InChIKeyALFMIOGBVRWDNG-UHFFFAOYSA-N
MW326.82 g/mol
LogP2.96
Rot. Bonds5

About 2-(2-methylpiperidin-1-yl)ethyl 3-amino-5-chloro-2-methoxybenzoate

2-(2-methylpiperidin-1-yl)ethyl 3-amino-5-chloro-2-methoxybenzoate (PubChem CID 102065533) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is 2-(2-methylpiperidin-1-yl)ethyl 3-amino-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name2-(2-methylpiperidin-1-yl)ethyl 3-amino-5-chloro-2-methoxybenzoate
PubChem CID102065533
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Name2-(2-methylpiperidin-1-yl)ethyl 3-amino-5-chloro-2-methoxybenzoate
SMILESCOc1c(N)cc(Cl)cc1C(=O)OCCN1CCCCC1C
InChIInChI=1S/C16H23ClN2O3/c1-11-5-3-4-6-19(11)7-8-22-16(20)13-9-12(17)10-14(18)15(13)21-2/h9-11H,3-8,18H2,1-2H3
InChIKeyALFMIOGBVRWDNG-UHFFFAOYSA-N
XLogP2.96
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpiperidin-1-yl)ethyl 3-amino-5-chloro-2-methoxybenzoate?
The IUPAC name of 2-(2-methylpiperidin-1-yl)ethyl 3-amino-5-chloro-2-methoxybenzoate (CID 102065533) is 2-(2-methylpiperidin-1-yl)ethyl 3-amino-5-chloro-2-methoxybenzoate.
What is the SMILES notation for 2-(2-methylpiperidin-1-yl)ethyl 3-amino-5-chloro-2-methoxybenzoate?
The canonical SMILES for 2-(2-methylpiperidin-1-yl)ethyl 3-amino-5-chloro-2-methoxybenzoate is COc1c(N)cc(Cl)cc1C(=O)OCCN1CCCCC1C.
What is the InChIKey of 2-(2-methylpiperidin-1-yl)ethyl 3-amino-5-chloro-2-methoxybenzoate?
The InChIKey is ALFMIOGBVRWDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3/c1-11-5-3-4-6-19(11)7-8-22-16(20)13-9-12(17)10-14(18)15(13)21-2/h9-11H,3-8,18H2,1-2H3.
What are the key properties of 2-(2-methylpiperidin-1-yl)ethyl 3-amino-5-chloro-2-methoxybenzoate?
2-(2-methylpiperidin-1-yl)ethyl 3-amino-5-chloro-2-methoxybenzoate has a molecular weight of 326.82 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpiperidin-1-yl)ethyl 3-amino-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 102065533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).