[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-(1-phenylethyl)azanium chloride

C22H24Cl2N2O2 — CID 44665971

IUPAC[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-(1-phenylethyl)azanium chloride
SMILESCOc1cc(C[NH2+]C(C)c2ccccc2)ccc1OCc1ccc(Cl)nc1.[Cl-]
InChIInChI=1S/C22H23ClN2O2.ClH/c1-16(19-6-4-3-5-7-19)24-13-17-8-10-20(21(12-17)26-2)27-15-18-9-11-22(23)25-14-18;/h3-12,14,16,24H,13,15H2,1-2H3;1H
InChIKeySRKYJABYVDOUMG-UHFFFAOYSA-N
MW419.35 g/mol
LogP1.15
Rot. Bonds8

About [4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-(1-phenylethyl)azanium chloride

[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-(1-phenylethyl)azanium chloride (PubChem CID 44665971) has the molecular formula C22H24Cl2N2O2 and a molecular weight of 419.35 g/mol. Its IUPAC name is [4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-(1-phenylethyl)azanium chloride.

Molecular Properties

Compound Name[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-(1-phenylethyl)azanium chloride
PubChem CID44665971
Molecular FormulaC22H24Cl2N2O2
Molecular Weight419.35 g/mol
Exact Mass418.12
IUPAC Name[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-(1-phenylethyl)azanium chloride
SMILESCOc1cc(C[NH2+]C(C)c2ccccc2)ccc1OCc1ccc(Cl)nc1.[Cl-]
InChIInChI=1S/C22H23ClN2O2.ClH/c1-16(19-6-4-3-5-7-19)24-13-17-8-10-20(21(12-17)26-2)27-15-18-9-11-22(23)25-14-18;/h3-12,14,16,24H,13,15H2,1-2H3;1H
InChIKeySRKYJABYVDOUMG-UHFFFAOYSA-N
XLogP1.15
TPSA47.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

benzyl-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]azanium
CID 7581676
(1R)-N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylethanamine
CID 7582626
[3-methoxy-4-(2-methylpropoxy)phenyl]methyl-[(1R)-1-phenylethyl]azanium
CID 7479255
[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-ethylazanium
CID 7597481
(3-methoxy-4-prop-2-ynoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium
CID 2200629
2-chloro-5-[(4-ethyl-2-methoxyphenoxy)methyl]pyridine
CID 103866434
2-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylazaniumyl]ethyl-dimethylazanium dichloride
CID 44665781
[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-cyclohexylazanium
CID 7600659
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-phenylethanamine;dihydrochloride
CID 17055804
(3-chloro-4,5-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium
CID 7311517
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;hydrochloride
CID 11948806
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine
CID 4719560

Frequently Asked Questions

What is the IUPAC name of [4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-(1-phenylethyl)azanium chloride?
The IUPAC name of [4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-(1-phenylethyl)azanium chloride (CID 44665971) is [4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-(1-phenylethyl)azanium chloride.
What is the SMILES notation for [4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-(1-phenylethyl)azanium chloride?
The canonical SMILES for [4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-(1-phenylethyl)azanium chloride is COc1cc(C[NH2+]C(C)c2ccccc2)ccc1OCc1ccc(Cl)nc1.[Cl-].
What is the InChIKey of [4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-(1-phenylethyl)azanium chloride?
The InChIKey is SRKYJABYVDOUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2.ClH/c1-16(19-6-4-3-5-7-19)24-13-17-8-10-20(21(12-17)26-2)27-15-18-9-11-22(23)25-14-18;/h3-12,14,16,24H,13,15H2,1-2H3;1H.
What are the key properties of [4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-(1-phenylethyl)azanium chloride?
[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-(1-phenylethyl)azanium chloride has a molecular weight of 419.35 g/mol, XLogP of 1.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-(1-phenylethyl)azanium chloride is sourced from PubChem (CID 44665971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).