2-piperidin-1-ylethyl 4-(6-aminohexylamino)-5-chloro-2-methoxybenzoate

C21H34ClN3O3 — CID 11026017

IUPAC2-piperidin-1-ylethyl 4-(6-aminohexylamino)-5-chloro-2-methoxybenzoate
SMILESCOc1cc(NCCCCCCN)c(Cl)cc1C(=O)OCCN1CCCCC1
InChIInChI=1S/C21H34ClN3O3/c1-27-20-16-19(24-10-6-3-2-5-9-23)18(22)15-17(20)21(26)28-14-13-25-11-7-4-8-12-25/h15-16,24H,2-14,23H2,1H3
InChIKeyZSIDEPHARSMFFE-UHFFFAOYSA-N
MW411.97 g/mol
LogP3.92
Rot. Bonds12

About 2-piperidin-1-ylethyl 4-(6-aminohexylamino)-5-chloro-2-methoxybenzoate

2-piperidin-1-ylethyl 4-(6-aminohexylamino)-5-chloro-2-methoxybenzoate (PubChem CID 11026017) has the molecular formula C21H34ClN3O3 and a molecular weight of 411.97 g/mol. Its IUPAC name is 2-piperidin-1-ylethyl 4-(6-aminohexylamino)-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name2-piperidin-1-ylethyl 4-(6-aminohexylamino)-5-chloro-2-methoxybenzoate
PubChem CID11026017
Molecular FormulaC21H34ClN3O3
Molecular Weight411.97 g/mol
Exact Mass411.23
IUPAC Name2-piperidin-1-ylethyl 4-(6-aminohexylamino)-5-chloro-2-methoxybenzoate
SMILESCOc1cc(NCCCCCCN)c(Cl)cc1C(=O)OCCN1CCCCC1
InChIInChI=1S/C21H34ClN3O3/c1-27-20-16-19(24-10-6-3-2-5-9-23)18(22)15-17(20)21(26)28-14-13-25-11-7-4-8-12-25/h15-16,24H,2-14,23H2,1H3
InChIKeyZSIDEPHARSMFFE-UHFFFAOYSA-N
XLogP3.92
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.97
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ylethyl 4-(6-aminohexylamino)-5-chloro-2-methoxybenzoate?
The IUPAC name of 2-piperidin-1-ylethyl 4-(6-aminohexylamino)-5-chloro-2-methoxybenzoate (CID 11026017) is 2-piperidin-1-ylethyl 4-(6-aminohexylamino)-5-chloro-2-methoxybenzoate.
What is the SMILES notation for 2-piperidin-1-ylethyl 4-(6-aminohexylamino)-5-chloro-2-methoxybenzoate?
The canonical SMILES for 2-piperidin-1-ylethyl 4-(6-aminohexylamino)-5-chloro-2-methoxybenzoate is COc1cc(NCCCCCCN)c(Cl)cc1C(=O)OCCN1CCCCC1.
What is the InChIKey of 2-piperidin-1-ylethyl 4-(6-aminohexylamino)-5-chloro-2-methoxybenzoate?
The InChIKey is ZSIDEPHARSMFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34ClN3O3/c1-27-20-16-19(24-10-6-3-2-5-9-23)18(22)15-17(20)21(26)28-14-13-25-11-7-4-8-12-25/h15-16,24H,2-14,23H2,1H3.
What are the key properties of 2-piperidin-1-ylethyl 4-(6-aminohexylamino)-5-chloro-2-methoxybenzoate?
2-piperidin-1-ylethyl 4-(6-aminohexylamino)-5-chloro-2-methoxybenzoate has a molecular weight of 411.97 g/mol, XLogP of 3.92, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ylethyl 4-(6-aminohexylamino)-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 11026017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).