[(2S)-3-[4-(cyanomethyl)phenoxy]-2-hydroxypropyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium

C22H29N2O4+ — CID 9267513

IUPAC[(2S)-3-[4-(cyanomethyl)phenoxy]-2-hydroxypropyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
SMILESCOc1cc(C)c(C[NH+](C)C[C@H](O)COc2ccc(CC#N)cc2)cc1OC
InChIInChI=1S/C22H28N2O4/c1-16-11-21(26-3)22(27-4)12-18(16)13-24(2)14-19(25)15-28-20-7-5-17(6-8-20)9-10-23/h5-8,11-12,19,25H,9,13-15H2,1-4H3/p+1/t19-/m0/s1
InChIKeyLVWKSGPNKDXVNJ-IBGZPJMESA-O
MW385.48 g/mol
LogP1.53
Rot. Bonds10

About [(2S)-3-[4-(cyanomethyl)phenoxy]-2-hydroxypropyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium

[(2S)-3-[4-(cyanomethyl)phenoxy]-2-hydroxypropyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium (PubChem CID 9267513) has the molecular formula C22H29N2O4+ and a molecular weight of 385.48 g/mol. Its IUPAC name is [(2S)-3-[4-(cyanomethyl)phenoxy]-2-hydroxypropyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[(2S)-3-[4-(cyanomethyl)phenoxy]-2-hydroxypropyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
PubChem CID9267513
Molecular FormulaC22H29N2O4+
Molecular Weight385.48 g/mol
Exact Mass385.21
IUPAC Name[(2S)-3-[4-(cyanomethyl)phenoxy]-2-hydroxypropyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
SMILESCOc1cc(C)c(C[NH+](C)C[C@H](O)COc2ccc(CC#N)cc2)cc1OC
InChIInChI=1S/C22H28N2O4/c1-16-11-21(26-3)22(27-4)12-18(16)13-24(2)14-19(25)15-28-20-7-5-17(6-8-20)9-10-23/h5-8,11-12,19,25H,9,13-15H2,1-4H3/p+1/t19-/m0/s1
InChIKeyLVWKSGPNKDXVNJ-IBGZPJMESA-O
XLogP1.53
TPSA76.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(2R)-2-hydroxy-3-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propoxy]phenyl]acetonitrile
CID 9322589
2-[4-(2-hydroxybutoxy)phenyl]acetonitrile
CID 60884579
2-[4-[3-(4-fluoro-3-methylphenoxy)-2-hydroxypropoxy]phenyl]acetonitrile
CID 109415991
2-[4-(3-cyclopentyl-2-hydroxypropoxy)phenyl]acetonitrile
CID 103158515
(2R)-1-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-3-(4-methylphenoxy)propan-2-ol
CID 41324163
2-[4-(2-hydroxy-2-phenylethoxy)phenyl]acetonitrile
CID 60730786
2-[4-[(2R)-2-hydroxy-3-[(2R)-2-methylpiperidin-1-yl]propoxy]phenyl]acetonitrile
CID 100836371
[(2S)-2-hydroxy-3-[4-(3-oxobutyl)phenoxy]propyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium
CID 7814904
2-[4-[2-hydroxy-3-(3-methyl-6-oxopyridazin-1-yl)propoxy]phenyl]acetonitrile
CID 110929772
2-[4-[2-hydroxy-3-[(3-oxo-1-benzofuran-6-yl)oxy]propoxy]phenyl]acetonitrile
CID 167961672
2-chloro-6-[3-[4-(cyanomethyl)phenoxy]-2-hydroxypropoxy]benzonitrile
CID 109416753
2-[4-(4-methoxy-3-methylphenyl)phenyl]acetonitrile
CID 82044296

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[4-(cyanomethyl)phenoxy]-2-hydroxypropyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium?
The IUPAC name of [(2S)-3-[4-(cyanomethyl)phenoxy]-2-hydroxypropyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium (CID 9267513) is [(2S)-3-[4-(cyanomethyl)phenoxy]-2-hydroxypropyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium.
What is the SMILES notation for [(2S)-3-[4-(cyanomethyl)phenoxy]-2-hydroxypropyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium?
The canonical SMILES for [(2S)-3-[4-(cyanomethyl)phenoxy]-2-hydroxypropyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium is COc1cc(C)c(C[NH+](C)C[C@H](O)COc2ccc(CC#N)cc2)cc1OC.
What is the InChIKey of [(2S)-3-[4-(cyanomethyl)phenoxy]-2-hydroxypropyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium?
The InChIKey is LVWKSGPNKDXVNJ-IBGZPJMESA-O. The full InChI is InChI=1S/C22H28N2O4/c1-16-11-21(26-3)22(27-4)12-18(16)13-24(2)14-19(25)15-28-20-7-5-17(6-8-20)9-10-23/h5-8,11-12,19,25H,9,13-15H2,1-4H3/p+1/t19-/m0/s1.
What are the key properties of [(2S)-3-[4-(cyanomethyl)phenoxy]-2-hydroxypropyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium?
[(2S)-3-[4-(cyanomethyl)phenoxy]-2-hydroxypropyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium has a molecular weight of 385.48 g/mol, XLogP of 1.53, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[4-(cyanomethyl)phenoxy]-2-hydroxypropyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium is sourced from PubChem (CID 9267513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).