3-(2-methylpiperidin-1-yl)propyl 3,4-dichlorobenzoate

C16H21Cl2NO2 — CID 18996

IUPAC3-(2-methylpiperidin-1-yl)propyl 3,4-dichlorobenzoate
SMILESCC1CCCCN1CCCOC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H21Cl2NO2/c1-12-5-2-3-8-19(12)9-4-10-21-16(20)13-6-7-14(17)15(18)11-13/h6-7,11-12H,2-5,8-10H2,1H3
InChIKeyBZGLBXYQOMFXAU-UHFFFAOYSA-N
MW330.25 g/mol
LogP4.41
Rot. Bonds5

About 3-(2-methylpiperidin-1-yl)propyl 3,4-dichlorobenzoate

3-(2-methylpiperidin-1-yl)propyl 3,4-dichlorobenzoate (PubChem CID 18996) has the molecular formula C16H21Cl2NO2 and a molecular weight of 330.25 g/mol. Its IUPAC name is 3-(2-methylpiperidin-1-yl)propyl 3,4-dichlorobenzoate.

Molecular Properties

Compound Name3-(2-methylpiperidin-1-yl)propyl 3,4-dichlorobenzoate
PubChem CID18996
Molecular FormulaC16H21Cl2NO2
Molecular Weight330.25 g/mol
Exact Mass329.09
IUPAC Name3-(2-methylpiperidin-1-yl)propyl 3,4-dichlorobenzoate
SMILESCC1CCCCN1CCCOC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H21Cl2NO2/c1-12-5-2-3-8-19(12)9-4-10-21-16(20)13-6-7-14(17)15(18)11-13/h6-7,11-12H,2-5,8-10H2,1H3
InChIKeyBZGLBXYQOMFXAU-UHFFFAOYSA-N
XLogP4.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(2-methylpiperidin-1-yl)propyl 3,4-dichlorobenzoate?
The IUPAC name of 3-(2-methylpiperidin-1-yl)propyl 3,4-dichlorobenzoate (CID 18996) is 3-(2-methylpiperidin-1-yl)propyl 3,4-dichlorobenzoate.
What is the SMILES notation for 3-(2-methylpiperidin-1-yl)propyl 3,4-dichlorobenzoate?
The canonical SMILES for 3-(2-methylpiperidin-1-yl)propyl 3,4-dichlorobenzoate is CC1CCCCN1CCCOC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(2-methylpiperidin-1-yl)propyl 3,4-dichlorobenzoate?
The InChIKey is BZGLBXYQOMFXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO2/c1-12-5-2-3-8-19(12)9-4-10-21-16(20)13-6-7-14(17)15(18)11-13/h6-7,11-12H,2-5,8-10H2,1H3.
What are the key properties of 3-(2-methylpiperidin-1-yl)propyl 3,4-dichlorobenzoate?
3-(2-methylpiperidin-1-yl)propyl 3,4-dichlorobenzoate has a molecular weight of 330.25 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpiperidin-1-yl)propyl 3,4-dichlorobenzoate is sourced from PubChem (CID 18996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).