2-(chloromethyl)-4-[1-[1-(1-methoxybutyl)piperidin-2-yl]ethoxy]benzoic acid

C20H30ClNO4 — CID 163674767

IUPAC2-(chloromethyl)-4-[1-[1-(1-methoxybutyl)piperidin-2-yl]ethoxy]benzoic acid
SMILESCCCC(OC)N1CCCCC1C(C)Oc1ccc(C(=O)O)c(CCl)c1
InChIInChI=1S/C20H30ClNO4/c1-4-7-19(25-3)22-11-6-5-8-18(22)14(2)26-16-9-10-17(20(23)24)15(12-16)13-21/h9-10,12,14,18-19H,4-8,11,13H2,1-3H3,(H,23,24)
InChIKeyJFSAJUVPKZAQLZ-UHFFFAOYSA-N
MW383.92 g/mol
LogP4.52
Rot. Bonds9

About 2-(chloromethyl)-4-[1-[1-(1-methoxybutyl)piperidin-2-yl]ethoxy]benzoic acid

2-(chloromethyl)-4-[1-[1-(1-methoxybutyl)piperidin-2-yl]ethoxy]benzoic acid (PubChem CID 163674767) has the molecular formula C20H30ClNO4 and a molecular weight of 383.92 g/mol. Its IUPAC name is 2-(chloromethyl)-4-[1-[1-(1-methoxybutyl)piperidin-2-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-(chloromethyl)-4-[1-[1-(1-methoxybutyl)piperidin-2-yl]ethoxy]benzoic acid
PubChem CID163674767
Molecular FormulaC20H30ClNO4
Molecular Weight383.92 g/mol
Exact Mass383.19
IUPAC Name2-(chloromethyl)-4-[1-[1-(1-methoxybutyl)piperidin-2-yl]ethoxy]benzoic acid
SMILESCCCC(OC)N1CCCCC1C(C)Oc1ccc(C(=O)O)c(CCl)c1
InChIInChI=1S/C20H30ClNO4/c1-4-7-19(25-3)22-11-6-5-8-18(22)14(2)26-16-9-10-17(20(23)24)15(12-16)13-21/h9-10,12,14,18-19H,4-8,11,13H2,1-3H3,(H,23,24)
InChIKeyJFSAJUVPKZAQLZ-UHFFFAOYSA-N
XLogP4.52
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.92
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-[1-[1-(1-methoxybutyl)piperidin-2-yl]ethoxy]benzoic acid?
The IUPAC name of 2-(chloromethyl)-4-[1-[1-(1-methoxybutyl)piperidin-2-yl]ethoxy]benzoic acid (CID 163674767) is 2-(chloromethyl)-4-[1-[1-(1-methoxybutyl)piperidin-2-yl]ethoxy]benzoic acid.
What is the SMILES notation for 2-(chloromethyl)-4-[1-[1-(1-methoxybutyl)piperidin-2-yl]ethoxy]benzoic acid?
The canonical SMILES for 2-(chloromethyl)-4-[1-[1-(1-methoxybutyl)piperidin-2-yl]ethoxy]benzoic acid is CCCC(OC)N1CCCCC1C(C)Oc1ccc(C(=O)O)c(CCl)c1.
What is the InChIKey of 2-(chloromethyl)-4-[1-[1-(1-methoxybutyl)piperidin-2-yl]ethoxy]benzoic acid?
The InChIKey is JFSAJUVPKZAQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClNO4/c1-4-7-19(25-3)22-11-6-5-8-18(22)14(2)26-16-9-10-17(20(23)24)15(12-16)13-21/h9-10,12,14,18-19H,4-8,11,13H2,1-3H3,(H,23,24).
What are the key properties of 2-(chloromethyl)-4-[1-[1-(1-methoxybutyl)piperidin-2-yl]ethoxy]benzoic acid?
2-(chloromethyl)-4-[1-[1-(1-methoxybutyl)piperidin-2-yl]ethoxy]benzoic acid has a molecular weight of 383.92 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-[1-[1-(1-methoxybutyl)piperidin-2-yl]ethoxy]benzoic acid is sourced from PubChem (CID 163674767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).