N-[(2,6-dichlorophenyl)methoxy]-1-[1-(3-phenylpropyl)piperidin-4-yl]methanimine;hydrochloride

C22H27Cl3N2O — CID 173121212

IUPACN-[(2,6-dichlorophenyl)methoxy]-1-[1-(3-phenylpropyl)piperidin-4-yl]methanimine;hydrochloride
SMILESCl.Clc1cccc(Cl)c1CON=CC1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C22H26Cl2N2O.ClH/c23-21-9-4-10-22(24)20(21)17-27-25-16-19-11-14-26(15-12-19)13-5-8-18-6-2-1-3-7-18;/h1-4,6-7,9-10,16,19H,5,8,11-15,17H2;1H
InChIKeyXHKIHTPQZDMNDB-UHFFFAOYSA-N
MW441.83 g/mol
LogP6.26
Rot. Bonds8

About N-[(2,6-dichlorophenyl)methoxy]-1-[1-(3-phenylpropyl)piperidin-4-yl]methanimine;hydrochloride

N-[(2,6-dichlorophenyl)methoxy]-1-[1-(3-phenylpropyl)piperidin-4-yl]methanimine;hydrochloride (PubChem CID 173121212) has the molecular formula C22H27Cl3N2O and a molecular weight of 441.83 g/mol. Its IUPAC name is N-[(2,6-dichlorophenyl)methoxy]-1-[1-(3-phenylpropyl)piperidin-4-yl]methanimine;hydrochloride.

Molecular Properties

Compound NameN-[(2,6-dichlorophenyl)methoxy]-1-[1-(3-phenylpropyl)piperidin-4-yl]methanimine;hydrochloride
PubChem CID173121212
Molecular FormulaC22H27Cl3N2O
Molecular Weight441.83 g/mol
Exact Mass440.12
IUPAC NameN-[(2,6-dichlorophenyl)methoxy]-1-[1-(3-phenylpropyl)piperidin-4-yl]methanimine;hydrochloride
SMILESCl.Clc1cccc(Cl)c1CON=CC1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C22H26Cl2N2O.ClH/c23-21-9-4-10-22(24)20(21)17-27-25-16-19-11-14-26(15-12-19)13-5-8-18-6-2-1-3-7-18;/h1-4,6-7,9-10,16,19H,5,8,11-15,17H2;1H
InChIKeyXHKIHTPQZDMNDB-UHFFFAOYSA-N
XLogP6.26
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.83
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dichlorophenyl)methoxy]-1-[1-(3-phenylpropyl)piperidin-4-yl]methanimine;hydrochloride?
The IUPAC name of N-[(2,6-dichlorophenyl)methoxy]-1-[1-(3-phenylpropyl)piperidin-4-yl]methanimine;hydrochloride (CID 173121212) is N-[(2,6-dichlorophenyl)methoxy]-1-[1-(3-phenylpropyl)piperidin-4-yl]methanimine;hydrochloride.
What is the SMILES notation for N-[(2,6-dichlorophenyl)methoxy]-1-[1-(3-phenylpropyl)piperidin-4-yl]methanimine;hydrochloride?
The canonical SMILES for N-[(2,6-dichlorophenyl)methoxy]-1-[1-(3-phenylpropyl)piperidin-4-yl]methanimine;hydrochloride is Cl.Clc1cccc(Cl)c1CON=CC1CCN(CCCc2ccccc2)CC1.
What is the InChIKey of N-[(2,6-dichlorophenyl)methoxy]-1-[1-(3-phenylpropyl)piperidin-4-yl]methanimine;hydrochloride?
The InChIKey is XHKIHTPQZDMNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N2O.ClH/c23-21-9-4-10-22(24)20(21)17-27-25-16-19-11-14-26(15-12-19)13-5-8-18-6-2-1-3-7-18;/h1-4,6-7,9-10,16,19H,5,8,11-15,17H2;1H.
What are the key properties of N-[(2,6-dichlorophenyl)methoxy]-1-[1-(3-phenylpropyl)piperidin-4-yl]methanimine;hydrochloride?
N-[(2,6-dichlorophenyl)methoxy]-1-[1-(3-phenylpropyl)piperidin-4-yl]methanimine;hydrochloride has a molecular weight of 441.83 g/mol, XLogP of 6.26, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dichlorophenyl)methoxy]-1-[1-(3-phenylpropyl)piperidin-4-yl]methanimine;hydrochloride is sourced from PubChem (CID 173121212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).