N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride

C24H28Cl2N2O4 — CID 11948807

IUPACN-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
SMILESCOc1ccc(CCNCc2ccc(OCc3ccc(Cl)nc3)c(OC)c2)cc1OC.Cl
InChIInChI=1S/C24H27ClN2O4.ClH/c1-28-20-7-4-17(12-22(20)29-2)10-11-26-14-18-5-8-21(23(13-18)30-3)31-16-19-6-9-24(25)27-15-19;/h4-9,12-13,15,26H,10-11,14,16H2,1-3H3;1H
InChIKeyQBGSVDJLQQXEGG-UHFFFAOYSA-N
MW479.40 g/mol
LogP5.09
Rot. Bonds11

About N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride

N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride (PubChem CID 11948807) has the molecular formula C24H28Cl2N2O4 and a molecular weight of 479.40 g/mol. Its IUPAC name is N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
PubChem CID11948807
Molecular FormulaC24H28Cl2N2O4
Molecular Weight479.40 g/mol
Exact Mass478.14
IUPAC NameN-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
SMILESCOc1ccc(CCNCc2ccc(OCc3ccc(Cl)nc3)c(OC)c2)cc1OC.Cl
InChIInChI=1S/C24H27ClN2O4.ClH/c1-28-20-7-4-17(12-22(20)29-2)10-11-26-14-18-5-8-21(23(13-18)30-3)31-16-19-6-9-24(25)27-15-19;/h4-9,12-13,15,26H,10-11,14,16H2,1-3H3;1H
InChIKeyQBGSVDJLQQXEGG-UHFFFAOYSA-N
XLogP5.09
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.40
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride?
The IUPAC name of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride (CID 11948807) is N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride.
What is the SMILES notation for N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride?
The canonical SMILES for N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride is COc1ccc(CCNCc2ccc(OCc3ccc(Cl)nc3)c(OC)c2)cc1OC.Cl.
What is the InChIKey of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride?
The InChIKey is QBGSVDJLQQXEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O4.ClH/c1-28-20-7-4-17(12-22(20)29-2)10-11-26-14-18-5-8-21(23(13-18)30-3)31-16-19-6-9-24(25)27-15-19;/h4-9,12-13,15,26H,10-11,14,16H2,1-3H3;1H.
What are the key properties of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride?
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride has a molecular weight of 479.40 g/mol, XLogP of 5.09, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride is sourced from PubChem (CID 11948807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).