2-piperidin-1-ylethyl 4-amino-5-chloro-2-methoxybenzoate

C15H21ClN2O3 — CID 5311299

IUPAC2-piperidin-1-ylethyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCCN1CCCCC1
InChIInChI=1S/C15H21ClN2O3/c1-20-14-10-13(17)12(16)9-11(14)15(19)21-8-7-18-5-3-2-4-6-18/h9-10H,2-8,17H2,1H3
InChIKeyRVFIAQAAZUEPPE-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.57
Rot. Bonds5

About 2-piperidin-1-ylethyl 4-amino-5-chloro-2-methoxybenzoate

2-piperidin-1-ylethyl 4-amino-5-chloro-2-methoxybenzoate (PubChem CID 5311299) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 2-piperidin-1-ylethyl 4-amino-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name2-piperidin-1-ylethyl 4-amino-5-chloro-2-methoxybenzoate
PubChem CID5311299
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name2-piperidin-1-ylethyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCCN1CCCCC1
InChIInChI=1S/C15H21ClN2O3/c1-20-14-10-13(17)12(16)9-11(14)15(19)21-8-7-18-5-3-2-4-6-18/h9-10H,2-8,17H2,1H3
InChIKeyRVFIAQAAZUEPPE-UHFFFAOYSA-N
XLogP2.57
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-piperidin-1-ylethyl 4-amino-5-chloro-2-methoxybenzoate 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 2-piperidin-1-ylethyl 4-amino-5-chloro-2-methoxybenzoate?
The IUPAC name of 2-piperidin-1-ylethyl 4-amino-5-chloro-2-methoxybenzoate (CID 5311299) is 2-piperidin-1-ylethyl 4-amino-5-chloro-2-methoxybenzoate.
What is the SMILES notation for 2-piperidin-1-ylethyl 4-amino-5-chloro-2-methoxybenzoate?
The canonical SMILES for 2-piperidin-1-ylethyl 4-amino-5-chloro-2-methoxybenzoate is COc1cc(N)c(Cl)cc1C(=O)OCCN1CCCCC1.
What is the InChIKey of 2-piperidin-1-ylethyl 4-amino-5-chloro-2-methoxybenzoate?
The InChIKey is RVFIAQAAZUEPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-20-14-10-13(17)12(16)9-11(14)15(19)21-8-7-18-5-3-2-4-6-18/h9-10H,2-8,17H2,1H3.
What are the key properties of 2-piperidin-1-ylethyl 4-amino-5-chloro-2-methoxybenzoate?
2-piperidin-1-ylethyl 4-amino-5-chloro-2-methoxybenzoate has a molecular weight of 312.80 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ylethyl 4-amino-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 5311299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).