4-(dichloromethyl)piperidine;4-ethoxybenzoic acid

C15H21Cl2NO3 — CID 175416448

IUPAC4-(dichloromethyl)piperidine;4-ethoxybenzoic acid
SMILESCCOc1ccc(C(=O)O)cc1.ClC(Cl)C1CCNCC1
InChIInChI=1S/C9H10O3.C6H11Cl2N/c1-2-12-8-5-3-7(4-6-8)9(10)11;7-6(8)5-1-3-9-4-2-5/h3-6H,2H2,1H3,(H,10,11);5-6,9H,1-4H2
InChIKeyDALOXXNSRZIBDD-UHFFFAOYSA-N
MW334.24 g/mol
LogP3.57
Rot. Bonds4

About 4-(dichloromethyl)piperidine;4-ethoxybenzoic acid

4-(dichloromethyl)piperidine;4-ethoxybenzoic acid (PubChem CID 175416448) has the molecular formula C15H21Cl2NO3 and a molecular weight of 334.24 g/mol. Its IUPAC name is 4-(dichloromethyl)piperidine;4-ethoxybenzoic acid.

Molecular Properties

Compound Name4-(dichloromethyl)piperidine;4-ethoxybenzoic acid
PubChem CID175416448
Molecular FormulaC15H21Cl2NO3
Molecular Weight334.24 g/mol
Exact Mass333.09
IUPAC Name4-(dichloromethyl)piperidine;4-ethoxybenzoic acid
SMILESCCOc1ccc(C(=O)O)cc1.ClC(Cl)C1CCNCC1
InChIInChI=1S/C9H10O3.C6H11Cl2N/c1-2-12-8-5-3-7(4-6-8)9(10)11;7-6(8)5-1-3-9-4-2-5/h3-6H,2H2,1H3,(H,10,11);5-6,9H,1-4H2
InChIKeyDALOXXNSRZIBDD-UHFFFAOYSA-N
XLogP3.57
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-2-cyclopropylethyl)-4-ethoxybenzamide
CID 113273443
4-[(4-ethoxyphenyl)methyl]benzoic acid
CID 116927188
3-(4-ethoxyphenyl)-1-piperidin-4-ylpropan-1-ol
CID 112512841
4-ethoxy-N-ethyl-N-(piperidin-4-ylmethyl)benzamide
CID 79698338
4-ethoxy-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119453188
4-ethoxy-N-propan-2-yl-N-pyrrolidin-3-ylbenzamide
CID 82177255
4-[hydroxy(piperidin-4-yl)methyl]benzoic acid
CID 105496132
4-(4-ethoxyphenyl)piperidine
CID 21495191
4-[(4-ethoxyphenyl)carbamoylamino]benzoic acid
CID 108874268
3-(4-methylphenoxy)-2-piperidin-4-ylpropanoic acid
CID 117239808
3-(4-methoxyphenoxy)-2-piperidin-4-ylpropanoic acid
CID 117239821
4-[[(4-ethoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6458588

Frequently Asked Questions

What is the IUPAC name of 4-(dichloromethyl)piperidine;4-ethoxybenzoic acid?
The IUPAC name of 4-(dichloromethyl)piperidine;4-ethoxybenzoic acid (CID 175416448) is 4-(dichloromethyl)piperidine;4-ethoxybenzoic acid.
What is the SMILES notation for 4-(dichloromethyl)piperidine;4-ethoxybenzoic acid?
The canonical SMILES for 4-(dichloromethyl)piperidine;4-ethoxybenzoic acid is CCOc1ccc(C(=O)O)cc1.ClC(Cl)C1CCNCC1.
What is the InChIKey of 4-(dichloromethyl)piperidine;4-ethoxybenzoic acid?
The InChIKey is DALOXXNSRZIBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3.C6H11Cl2N/c1-2-12-8-5-3-7(4-6-8)9(10)11;7-6(8)5-1-3-9-4-2-5/h3-6H,2H2,1H3,(H,10,11);5-6,9H,1-4H2.
What are the key properties of 4-(dichloromethyl)piperidine;4-ethoxybenzoic acid?
4-(dichloromethyl)piperidine;4-ethoxybenzoic acid has a molecular weight of 334.24 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dichloromethyl)piperidine;4-ethoxybenzoic acid is sourced from PubChem (CID 175416448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).