[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium

C21H30ClN3O2+2 — CID 7247646

IUPAC[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium
SMILESCC[NH+]1CCC[C@@H]1C[NH2+]Cc1ccc(OCc2ccc(Cl)nc2)c(OC)c1
InChIInChI=1S/C21H28ClN3O2/c1-3-25-10-4-5-18(25)14-23-12-16-6-8-19(20(11-16)26-2)27-15-17-7-9-21(22)24-13-17/h6-9,11,13,18,23H,3-5,10,12,14-15H2,1-2H3/p+2/t18-/m1/s1
InChIKeyDHNBZPCXCRPQPE-GOSISDBHSA-P
MW391.94 g/mol
LogP1.45
Rot. Bonds9

About [4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium

[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium (PubChem CID 7247646) has the molecular formula C21H30ClN3O2+2 and a molecular weight of 391.94 g/mol. Its IUPAC name is [4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium.

Molecular Properties

Compound Name[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium
PubChem CID7247646
Molecular FormulaC21H30ClN3O2+2
Molecular Weight391.94 g/mol
Exact Mass391.20
IUPAC Name[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium
SMILESCC[NH+]1CCC[C@@H]1C[NH2+]Cc1ccc(OCc2ccc(Cl)nc2)c(OC)c1
InChIInChI=1S/C21H28ClN3O2/c1-3-25-10-4-5-18(25)14-23-12-16-6-8-19(20(11-16)26-2)27-15-17-7-9-21(22)24-13-17/h6-9,11,13,18,23H,3-5,10,12,14-15H2,1-2H3/p+2/t18-/m1/s1
InChIKeyDHNBZPCXCRPQPE-GOSISDBHSA-P
XLogP1.45
TPSA52.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.94
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-ethylazanium
CID 7597481
[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-cyclohexylazanium
CID 7600659
benzyl-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]azanium
CID 7581676
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
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 7579610
[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-(1-phenylethyl)azanium chloride
CID 44665971
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
CID 979882
N'-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 4719927
1-[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]-N-(oxolan-2-ylmethyl)methanimine
CID 3607678
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine
CID 4719560
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]cyclooctanamine;dihydrochloride
CID 17055896

Frequently Asked Questions

What is the IUPAC name of [4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium?
The IUPAC name of [4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium (CID 7247646) is [4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium.
What is the SMILES notation for [4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium?
The canonical SMILES for [4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium is CC[NH+]1CCC[C@@H]1C[NH2+]Cc1ccc(OCc2ccc(Cl)nc2)c(OC)c1.
What is the InChIKey of [4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium?
The InChIKey is DHNBZPCXCRPQPE-GOSISDBHSA-P. The full InChI is InChI=1S/C21H28ClN3O2/c1-3-25-10-4-5-18(25)14-23-12-16-6-8-19(20(11-16)26-2)27-15-17-7-9-21(22)24-13-17/h6-9,11,13,18,23H,3-5,10,12,14-15H2,1-2H3/p+2/t18-/m1/s1.
What are the key properties of [4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium?
[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium has a molecular weight of 391.94 g/mol, XLogP of 1.45, 9 rotatable bonds, 2 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-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium is sourced from PubChem (CID 7247646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).