[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-(pyridin-3-ylmethyl)azanium

C18H25N2O4+ — CID 7998251

IUPAC[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-(pyridin-3-ylmethyl)azanium
SMILESCOc1ccc(COC[C@@H](O)C[NH2+]Cc2cccnc2)cc1OC
InChIInChI=1S/C18H24N2O4/c1-22-17-6-5-14(8-18(17)23-2)12-24-13-16(21)11-20-10-15-4-3-7-19-9-15/h3-9,16,20-21H,10-13H2,1-2H3/p+1/t16-/m0/s1
InChIKeyMPJZQVKYFACFKG-INIZCTEOSA-O
MW333.41 g/mol
LogP0.74
Rot. Bonds10

About [(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-(pyridin-3-ylmethyl)azanium

[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-(pyridin-3-ylmethyl)azanium (PubChem CID 7998251) has the molecular formula C18H25N2O4+ and a molecular weight of 333.41 g/mol. Its IUPAC name is [(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-(pyridin-3-ylmethyl)azanium.

Molecular Properties

Compound Name[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-(pyridin-3-ylmethyl)azanium
PubChem CID7998251
Molecular FormulaC18H25N2O4+
Molecular Weight333.41 g/mol
Exact Mass333.18
IUPAC Name[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-(pyridin-3-ylmethyl)azanium
SMILESCOc1ccc(COC[C@@H](O)C[NH2+]Cc2cccnc2)cc1OC
InChIInChI=1S/C18H24N2O4/c1-22-17-6-5-14(8-18(17)23-2)12-24-13-16(21)11-20-10-15-4-3-7-19-9-15/h3-9,16,20-21H,10-13H2,1-2H3/p+1/t16-/m0/s1
InChIKeyMPJZQVKYFACFKG-INIZCTEOSA-O
XLogP0.74
TPSA77.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-ethylazanium
CID 2104429
1-[(3,4-dimethoxyphenyl)methoxy]-3-tri(propan-2-yl)silyloxypropan-2-ol
CID 67253770
(2R)-1-[benzyl(propan-2-yl)amino]-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol
CID 7832325
benzyl-[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-propan-2-ylazanium
CID 7832322
2-methylpropyl(pyridin-3-ylmethyl)azanium
CID 7808850
[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methanol
CID 28562159
[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-[(1R,2S)-2-methylcyclohexyl]azanium
CID 7998819
benzyl-[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]azanium
CID 2359138
1-[(3,4-dimethoxyphenyl)methoxy]-3-[(4-fluorophenyl)methylamino]propan-2-ol
CID 4318167
[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]methanamine
CID 43122520
3-[[4-(bromomethyl)-2-methoxyphenoxy]methyl]pyridine
CID 43324725
N-[(3,4-dimethoxyphenyl)methyl]-N'-(pyridin-3-ylmethyl)propanediamide
CID 108947614

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-(pyridin-3-ylmethyl)azanium?
The IUPAC name of [(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-(pyridin-3-ylmethyl)azanium (CID 7998251) is [(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-(pyridin-3-ylmethyl)azanium.
What is the SMILES notation for [(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-(pyridin-3-ylmethyl)azanium?
The canonical SMILES for [(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-(pyridin-3-ylmethyl)azanium is COc1ccc(COC[C@@H](O)C[NH2+]Cc2cccnc2)cc1OC.
What is the InChIKey of [(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-(pyridin-3-ylmethyl)azanium?
The InChIKey is MPJZQVKYFACFKG-INIZCTEOSA-O. The full InChI is InChI=1S/C18H24N2O4/c1-22-17-6-5-14(8-18(17)23-2)12-24-13-16(21)11-20-10-15-4-3-7-19-9-15/h3-9,16,20-21H,10-13H2,1-2H3/p+1/t16-/m0/s1.
What are the key properties of [(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-(pyridin-3-ylmethyl)azanium?
[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-(pyridin-3-ylmethyl)azanium has a molecular weight of 333.41 g/mol, XLogP of 0.74, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-(pyridin-3-ylmethyl)azanium is sourced from PubChem (CID 7998251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).