(2R)-1-(azocan-1-ium-1-yl)-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol

C20H32NO3+ — CID 2510300

IUPAC(2R)-1-(azocan-1-ium-1-yl)-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol
SMILESC/C=C/c1ccc(OC[C@H](O)C[NH+]2CCCCCCC2)c(OC)c1
InChIInChI=1S/C20H31NO3/c1-3-9-17-10-11-19(20(14-17)23-2)24-16-18(22)15-21-12-7-5-4-6-8-13-21/h3,9-11,14,18,22H,4-8,12-13,15-16H2,1-2H3/p+1/b9-3+/t18-/m1/s1
InChIKeyFENAEKBBZNBOCY-KDEAJPOZSA-O
MW334.48 g/mol
LogP2.32
Rot. Bonds7

About (2R)-1-(azocan-1-ium-1-yl)-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol

(2R)-1-(azocan-1-ium-1-yl)-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol (PubChem CID 2510300) has the molecular formula C20H32NO3+ and a molecular weight of 334.48 g/mol. Its IUPAC name is (2R)-1-(azocan-1-ium-1-yl)-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(azocan-1-ium-1-yl)-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol
PubChem CID2510300
Molecular FormulaC20H32NO3+
Molecular Weight334.48 g/mol
Exact Mass334.24
IUPAC Name(2R)-1-(azocan-1-ium-1-yl)-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol
SMILESC/C=C/c1ccc(OC[C@H](O)C[NH+]2CCCCCCC2)c(OC)c1
InChIInChI=1S/C20H31NO3/c1-3-9-17-10-11-19(20(14-17)23-2)24-16-18(22)15-21-12-7-5-4-6-8-13-21/h3,9-11,14,18,22H,4-8,12-13,15-16H2,1-2H3/p+1/b9-3+/t18-/m1/s1
InChIKeyFENAEKBBZNBOCY-KDEAJPOZSA-O
XLogP2.32
TPSA43.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-1-(azocan-1-ium-1-yl)-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-methoxy-4-[(Z)-prop-1-enyl]phenoxy]propane-1,2-diol
CID 20839076
cyclopropyl-[(2R)-2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]azanium
CID 7830788
[(2R)-1-hydroxybutan-2-yl]-[(2R)-2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]azanium
CID 7998341
1-[2-(2-fluorophenoxy)ethyl-methylamino]-3-(2-methoxy-4-prop-1-enylphenoxy)propan-2-ol
CID 55436564
1-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol
CID 24534341
(3aR,7aR)-2-[(2R)-2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 129420701
1-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-3-[methyl(3-phenylpropyl)amino]propan-2-ol
CID 55703546
1-[2-(hydroxymethyl)piperidin-1-yl]-3-(2-methoxy-4-prop-1-enylphenoxy)propan-2-ol;oxalic acid
CID 73243580
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol
CID 55832405
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol;dihydrochloride
CID 45283603
2-(2-methoxy-4-prop-1-enylphenoxy)-N,N-di(propan-2-yl)acetamide
CID 78766138
4-[2-[[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]amino]ethoxy]-3-methoxybenzoic acid
CID 11144502

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(azocan-1-ium-1-yl)-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol?
The IUPAC name of (2R)-1-(azocan-1-ium-1-yl)-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol (CID 2510300) is (2R)-1-(azocan-1-ium-1-yl)-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-(azocan-1-ium-1-yl)-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol?
The canonical SMILES for (2R)-1-(azocan-1-ium-1-yl)-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol is C/C=C/c1ccc(OC[C@H](O)C[NH+]2CCCCCCC2)c(OC)c1.
What is the InChIKey of (2R)-1-(azocan-1-ium-1-yl)-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol?
The InChIKey is FENAEKBBZNBOCY-KDEAJPOZSA-O. The full InChI is InChI=1S/C20H31NO3/c1-3-9-17-10-11-19(20(14-17)23-2)24-16-18(22)15-21-12-7-5-4-6-8-13-21/h3,9-11,14,18,22H,4-8,12-13,15-16H2,1-2H3/p+1/b9-3+/t18-/m1/s1.
What are the key properties of (2R)-1-(azocan-1-ium-1-yl)-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol?
(2R)-1-(azocan-1-ium-1-yl)-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol has a molecular weight of 334.48 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(azocan-1-ium-1-yl)-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol is sourced from PubChem (CID 2510300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).