[4-[(4-chlorophenyl)iminomethyl]-2-methoxyphenyl] 2-(3-methylpiperidin-1-yl)acetate;hydrochloride

C22H26Cl2N2O3 — CID 3046143

IUPAC[4-[(4-chlorophenyl)iminomethyl]-2-methoxyphenyl] 2-(3-methylpiperidin-1-yl)acetate;hydrochloride
SMILESCOc1cc(/C=N/c2ccc(Cl)cc2)ccc1OC(=O)CN1CCCC(C)C1.Cl
InChIInChI=1S/C22H25ClN2O3.ClH/c1-16-4-3-11-25(14-16)15-22(26)28-20-10-5-17(12-21(20)27-2)13-24-19-8-6-18(23)7-9-19;/h5-10,12-13,16H,3-4,11,14-15H2,1-2H3;1H/b24-13+;
InChIKeyOKIWLEQVSRXSHI-KEJAMGHHSA-N
MW437.37 g/mol
LogP5.16
Rot. Bonds6

About [4-[(4-chlorophenyl)iminomethyl]-2-methoxyphenyl] 2-(3-methylpiperidin-1-yl)acetate;hydrochloride

[4-[(4-chlorophenyl)iminomethyl]-2-methoxyphenyl] 2-(3-methylpiperidin-1-yl)acetate;hydrochloride (PubChem CID 3046143) has the molecular formula C22H26Cl2N2O3 and a molecular weight of 437.37 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)iminomethyl]-2-methoxyphenyl] 2-(3-methylpiperidin-1-yl)acetate;hydrochloride.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)iminomethyl]-2-methoxyphenyl] 2-(3-methylpiperidin-1-yl)acetate;hydrochloride
PubChem CID3046143
Molecular FormulaC22H26Cl2N2O3
Molecular Weight437.37 g/mol
Exact Mass436.13
IUPAC Name[4-[(4-chlorophenyl)iminomethyl]-2-methoxyphenyl] 2-(3-methylpiperidin-1-yl)acetate;hydrochloride
SMILESCOc1cc(/C=N/c2ccc(Cl)cc2)ccc1OC(=O)CN1CCCC(C)C1.Cl
InChIInChI=1S/C22H25ClN2O3.ClH/c1-16-4-3-11-25(14-16)15-22(26)28-20-10-5-17(12-21(20)27-2)13-24-19-8-6-18(23)7-9-19;/h5-10,12-13,16H,3-4,11,14-15H2,1-2H3;1H/b24-13+;
InChIKeyOKIWLEQVSRXSHI-KEJAMGHHSA-N
XLogP5.16
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.37
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-[(3S)-3-methylpiperidin-1-yl]acetamide
CID 2681972
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methylpiperidin-1-yl)acetamide
CID 18083473
[4-[(3-methoxy-4-octadecanoyloxyphenyl)methylideneamino]phenyl] octadecanoate
CID 102179342
[4-[(4-hydroxyphenyl)iminomethyl]-2-methoxyphenyl] 2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate
CID 1383952
[4-[(4-hydroxyphenyl)iminomethyl]-2-methoxyphenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate
CID 4287692
[4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)iminomethyl]-2-methoxyphenyl] acetate
CID 4521869
[2-methoxy-4-[(4-nitrophenyl)iminomethyl]phenyl] cyclopropanecarboxylate
CID 23791098
[4-[(Z)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenyl] acetate
CID 9012463
[2-methoxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]phenyl] 2-chlorobenzoate
CID 1124788
1-[4-[2-hydroxy-3-(3-methylpiperidin-1-yl)propoxy]-3-methoxyphenyl]ethanone
CID 17472543
(2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 129441487
[4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] cyclopropanecarboxylate
CID 1180428

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)iminomethyl]-2-methoxyphenyl] 2-(3-methylpiperidin-1-yl)acetate;hydrochloride?
The IUPAC name of [4-[(4-chlorophenyl)iminomethyl]-2-methoxyphenyl] 2-(3-methylpiperidin-1-yl)acetate;hydrochloride (CID 3046143) is [4-[(4-chlorophenyl)iminomethyl]-2-methoxyphenyl] 2-(3-methylpiperidin-1-yl)acetate;hydrochloride.
What is the SMILES notation for [4-[(4-chlorophenyl)iminomethyl]-2-methoxyphenyl] 2-(3-methylpiperidin-1-yl)acetate;hydrochloride?
The canonical SMILES for [4-[(4-chlorophenyl)iminomethyl]-2-methoxyphenyl] 2-(3-methylpiperidin-1-yl)acetate;hydrochloride is COc1cc(/C=N/c2ccc(Cl)cc2)ccc1OC(=O)CN1CCCC(C)C1.Cl.
What is the InChIKey of [4-[(4-chlorophenyl)iminomethyl]-2-methoxyphenyl] 2-(3-methylpiperidin-1-yl)acetate;hydrochloride?
The InChIKey is OKIWLEQVSRXSHI-KEJAMGHHSA-N. The full InChI is InChI=1S/C22H25ClN2O3.ClH/c1-16-4-3-11-25(14-16)15-22(26)28-20-10-5-17(12-21(20)27-2)13-24-19-8-6-18(23)7-9-19;/h5-10,12-13,16H,3-4,11,14-15H2,1-2H3;1H/b24-13+;.
What are the key properties of [4-[(4-chlorophenyl)iminomethyl]-2-methoxyphenyl] 2-(3-methylpiperidin-1-yl)acetate;hydrochloride?
[4-[(4-chlorophenyl)iminomethyl]-2-methoxyphenyl] 2-(3-methylpiperidin-1-yl)acetate;hydrochloride has a molecular weight of 437.37 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)iminomethyl]-2-methoxyphenyl] 2-(3-methylpiperidin-1-yl)acetate;hydrochloride is sourced from PubChem (CID 3046143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).