(3R)-1-[2-[bis(3-chlorophenyl)methylideneamino]oxyethyl]piperidin-1-ium-3-carboxylic acid chloride

C21H23Cl3N2O3 — CID 10718678

IUPAC(3R)-1-[2-[bis(3-chlorophenyl)methylideneamino]oxyethyl]piperidin-1-ium-3-carboxylic acid chloride
SMILESO=C(O)[C@@H]1CCC[NH+](CCON=C(c2cccc(Cl)c2)c2cccc(Cl)c2)C1.[Cl-]
InChIInChI=1S/C21H22Cl2N2O3.ClH/c22-18-7-1-4-15(12-18)20(16-5-2-8-19(23)13-16)24-28-11-10-25-9-3-6-17(14-25)21(26)27;/h1-2,4-5,7-8,12-13,17H,3,6,9-11,14H2,(H,26,27);1H/t17-;/m1./s1
InChIKeyHAKLRFPYUSFJHQ-UNTBIKODSA-N
MW457.79 g/mol
LogP0.15
Rot. Bonds7

About (3R)-1-[2-[bis(3-chlorophenyl)methylideneamino]oxyethyl]piperidin-1-ium-3-carboxylic acid chloride

(3R)-1-[2-[bis(3-chlorophenyl)methylideneamino]oxyethyl]piperidin-1-ium-3-carboxylic acid chloride (PubChem CID 10718678) has the molecular formula C21H23Cl3N2O3 and a molecular weight of 457.79 g/mol. Its IUPAC name is (3R)-1-[2-[bis(3-chlorophenyl)methylideneamino]oxyethyl]piperidin-1-ium-3-carboxylic acid chloride.

Molecular Properties

Compound Name(3R)-1-[2-[bis(3-chlorophenyl)methylideneamino]oxyethyl]piperidin-1-ium-3-carboxylic acid chloride
PubChem CID10718678
Molecular FormulaC21H23Cl3N2O3
Molecular Weight457.79 g/mol
Exact Mass456.08
IUPAC Name(3R)-1-[2-[bis(3-chlorophenyl)methylideneamino]oxyethyl]piperidin-1-ium-3-carboxylic acid chloride
SMILESO=C(O)[C@@H]1CCC[NH+](CCON=C(c2cccc(Cl)c2)c2cccc(Cl)c2)C1.[Cl-]
InChIInChI=1S/C21H22Cl2N2O3.ClH/c22-18-7-1-4-15(12-18)20(16-5-2-8-19(23)13-16)24-28-11-10-25-9-3-6-17(14-25)21(26)27;/h1-2,4-5,7-8,12-13,17H,3,6,9-11,14H2,(H,26,27);1H/t17-;/m1./s1
InChIKeyHAKLRFPYUSFJHQ-UNTBIKODSA-N
XLogP0.15
TPSA63.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.79
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,3-diphenylprop-2-enoxy)ethyl]piperidin-1-ium-3-carboxylic acid chloride
CID 10644767
(3S)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-carbohydrazide
CID 7021368
(3S)-1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9306029
[(3R)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 7344773
1-[2-[[(2-chlorophenyl)-phenylmethylidene]amino]oxyethyl]piperidine-3-carboxylic acid
CID 54307891
3-[2-(3-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 53436295
(3R)-1-[(3-chlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide
CID 2056160
1-(3-chlorophenyl)-N-(2-phenylethoxy)-1-pyridin-3-ylmethanimine
CID 173361449
[1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate
CID 44662902
cis-(1R,3S)-3-[(3-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106320533
3-chloro-N-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]benzamide
CID 3480047
(E)-3-(3-chlorophenyl)-3-cyclohexylprop-2-enoic acid
CID 82091607

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[bis(3-chlorophenyl)methylideneamino]oxyethyl]piperidin-1-ium-3-carboxylic acid chloride?
The IUPAC name of (3R)-1-[2-[bis(3-chlorophenyl)methylideneamino]oxyethyl]piperidin-1-ium-3-carboxylic acid chloride (CID 10718678) is (3R)-1-[2-[bis(3-chlorophenyl)methylideneamino]oxyethyl]piperidin-1-ium-3-carboxylic acid chloride.
What is the SMILES notation for (3R)-1-[2-[bis(3-chlorophenyl)methylideneamino]oxyethyl]piperidin-1-ium-3-carboxylic acid chloride?
The canonical SMILES for (3R)-1-[2-[bis(3-chlorophenyl)methylideneamino]oxyethyl]piperidin-1-ium-3-carboxylic acid chloride is O=C(O)[C@@H]1CCC[NH+](CCON=C(c2cccc(Cl)c2)c2cccc(Cl)c2)C1.[Cl-].
What is the InChIKey of (3R)-1-[2-[bis(3-chlorophenyl)methylideneamino]oxyethyl]piperidin-1-ium-3-carboxylic acid chloride?
The InChIKey is HAKLRFPYUSFJHQ-UNTBIKODSA-N. The full InChI is InChI=1S/C21H22Cl2N2O3.ClH/c22-18-7-1-4-15(12-18)20(16-5-2-8-19(23)13-16)24-28-11-10-25-9-3-6-17(14-25)21(26)27;/h1-2,4-5,7-8,12-13,17H,3,6,9-11,14H2,(H,26,27);1H/t17-;/m1./s1.
What are the key properties of (3R)-1-[2-[bis(3-chlorophenyl)methylideneamino]oxyethyl]piperidin-1-ium-3-carboxylic acid chloride?
(3R)-1-[2-[bis(3-chlorophenyl)methylideneamino]oxyethyl]piperidin-1-ium-3-carboxylic acid chloride has a molecular weight of 457.79 g/mol, XLogP of 0.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[bis(3-chlorophenyl)methylideneamino]oxyethyl]piperidin-1-ium-3-carboxylic acid chloride is sourced from PubChem (CID 10718678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).