benzyl-[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-propan-2-ylazanium

C22H32NO4+ — CID 7832322

IUPACbenzyl-[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-propan-2-ylazanium
SMILESCOc1ccc(COC[C@@H](O)C[NH+](Cc2ccccc2)C(C)C)cc1OC
InChIInChI=1S/C22H31NO4/c1-17(2)23(13-18-8-6-5-7-9-18)14-20(24)16-27-15-19-10-11-21(25-3)22(12-19)26-4/h5-12,17,20,24H,13-16H2,1-4H3/p+1/t20-/m0/s1
InChIKeyNYKRFSBGDLNHNH-FQEVSTJZSA-O
MW374.50 g/mol
LogP2.07
Rot. Bonds11

About benzyl-[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-propan-2-ylazanium

benzyl-[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-propan-2-ylazanium (PubChem CID 7832322) has the molecular formula C22H32NO4+ and a molecular weight of 374.50 g/mol. Its IUPAC name is benzyl-[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-propan-2-ylazanium.

Molecular Properties

Compound Namebenzyl-[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-propan-2-ylazanium
PubChem CID7832322
Molecular FormulaC22H32NO4+
Molecular Weight374.50 g/mol
Exact Mass374.23
IUPAC Namebenzyl-[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-propan-2-ylazanium
SMILESCOc1ccc(COC[C@@H](O)C[NH+](Cc2ccccc2)C(C)C)cc1OC
InChIInChI=1S/C22H31NO4/c1-17(2)23(13-18-8-6-5-7-9-18)14-20(24)16-27-15-19-10-11-21(25-3)22(12-19)26-4/h5-12,17,20,24H,13-16H2,1-4H3/p+1/t20-/m0/s1
InChIKeyNYKRFSBGDLNHNH-FQEVSTJZSA-O
XLogP2.07
TPSA52.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-butan-2-yl]-butyl-[(2R)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]azanium
CID 7995659
(2R)-1-[benzyl(propan-2-yl)amino]-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol
CID 7832325
[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-ethylazanium
CID 2104429
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenylmethoxypropan-2-ol
CID 102417589
1-[(3,4-dimethoxyphenyl)methoxy]-3-tri(propan-2-yl)silyloxypropan-2-ol
CID 67253770
[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-(pyridin-3-ylmethyl)azanium
CID 7998251
(2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7120879
(2R)-1-[(3,4-dimethoxyphenyl)methoxy]-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 7441747
1-[(3,4-dimethoxyphenyl)methoxy]-3-[(4-fluorophenyl)methylamino]propan-2-ol
CID 4318167
1-[(3,4-dimethoxyphenyl)methoxy]-3-morpholin-4-ylpropan-2-ol
CID 2769761
N-[1-[3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]piperidin-4-yl]benzamide
CID 24574365
(3,4-dimethoxyphenyl)methoxymethanol
CID 69007274

Frequently Asked Questions

What is the IUPAC name of benzyl-[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-propan-2-ylazanium?
The IUPAC name of benzyl-[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-propan-2-ylazanium (CID 7832322) is benzyl-[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-propan-2-ylazanium.
What is the SMILES notation for benzyl-[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-propan-2-ylazanium?
The canonical SMILES for benzyl-[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-propan-2-ylazanium is COc1ccc(COC[C@@H](O)C[NH+](Cc2ccccc2)C(C)C)cc1OC.
What is the InChIKey of benzyl-[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-propan-2-ylazanium?
The InChIKey is NYKRFSBGDLNHNH-FQEVSTJZSA-O. The full InChI is InChI=1S/C22H31NO4/c1-17(2)23(13-18-8-6-5-7-9-18)14-20(24)16-27-15-19-10-11-21(25-3)22(12-19)26-4/h5-12,17,20,24H,13-16H2,1-4H3/p+1/t20-/m0/s1.
What are the key properties of benzyl-[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-propan-2-ylazanium?
benzyl-[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-propan-2-ylazanium has a molecular weight of 374.50 g/mol, XLogP of 2.07, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-propan-2-ylazanium is sourced from PubChem (CID 7832322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).