(2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[[methyl(prop-2-enyl)amino]methyl]phenoxy]propan-2-ol

C21H34N2O3 — CID 97273699

IUPAC(2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[[methyl(prop-2-enyl)amino]methyl]phenoxy]propan-2-ol
SMILESC=CCN(C)Cc1ccc(OC[C@H](O)CN2CCCCCC2)c(OC)c1
InChIInChI=1S/C21H34N2O3/c1-4-11-22(2)15-18-9-10-20(21(14-18)25-3)26-17-19(24)16-23-12-7-5-6-8-13-23/h4,9-10,14,19,24H,1,5-8,11-13,15-17H2,2-3H3/t19-/m1/s1
InChIKeyHMRKERYWQXIOMA-LJQANCHMSA-N
MW362.51 g/mol
LogP2.93
Rot. Bonds10

About (2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[[methyl(prop-2-enyl)amino]methyl]phenoxy]propan-2-ol

(2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[[methyl(prop-2-enyl)amino]methyl]phenoxy]propan-2-ol (PubChem CID 97273699) has the molecular formula C21H34N2O3 and a molecular weight of 362.51 g/mol. Its IUPAC name is (2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[[methyl(prop-2-enyl)amino]methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[[methyl(prop-2-enyl)amino]methyl]phenoxy]propan-2-ol
PubChem CID97273699
Molecular FormulaC21H34N2O3
Molecular Weight362.51 g/mol
Exact Mass362.26
IUPAC Name(2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[[methyl(prop-2-enyl)amino]methyl]phenoxy]propan-2-ol
SMILESC=CCN(C)Cc1ccc(OC[C@H](O)CN2CCCCCC2)c(OC)c1
InChIInChI=1S/C21H34N2O3/c1-4-11-22(2)15-18-9-10-20(21(14-18)25-3)26-17-19(24)16-23-12-7-5-6-8-13-23/h4,9-10,14,19,24H,1,5-8,11-13,15-17H2,2-3H3/t19-/m1/s1
InChIKeyHMRKERYWQXIOMA-LJQANCHMSA-N
XLogP2.93
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(azocan-1-yl)-3-[2-methoxy-4-[[prop-2-enyl(prop-2-ynyl)amino]methyl]phenoxy]propan-2-ol
CID 45188895
1-(azepan-1-yl)-3-[4-[[2-hydroxyethyl(methyl)amino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 72915580
1-(azepan-1-yl)-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 45179895
1-(azocan-1-yl)-3-[2-methoxy-4-[[methyl(pyrimidin-4-ylmethyl)amino]methyl]phenoxy]propan-2-ol
CID 45204586
1-(azepan-1-yl)-3-[3-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]phenoxy]propan-2-ol
CID 45204138
(2S)-1-[2-methoxy-5-[[methyl(3-methylbutyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 25456877
(2R)-1-[2-methoxy-4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 25378764
1-(azocan-1-yl)-3-[4-[[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45239833
(2R)-1-[2-methoxy-4-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 97277361
(2R)-1-[2-methoxy-5-[[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 97268284
1-(azocan-1-yl)-3-[2-methoxy-5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol
CID 45184487
1-[2-methoxy-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 72941310

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[[methyl(prop-2-enyl)amino]methyl]phenoxy]propan-2-ol?
The IUPAC name of (2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[[methyl(prop-2-enyl)amino]methyl]phenoxy]propan-2-ol (CID 97273699) is (2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[[methyl(prop-2-enyl)amino]methyl]phenoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[[methyl(prop-2-enyl)amino]methyl]phenoxy]propan-2-ol?
The canonical SMILES for (2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[[methyl(prop-2-enyl)amino]methyl]phenoxy]propan-2-ol is C=CCN(C)Cc1ccc(OC[C@H](O)CN2CCCCCC2)c(OC)c1.
What is the InChIKey of (2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[[methyl(prop-2-enyl)amino]methyl]phenoxy]propan-2-ol?
The InChIKey is HMRKERYWQXIOMA-LJQANCHMSA-N. The full InChI is InChI=1S/C21H34N2O3/c1-4-11-22(2)15-18-9-10-20(21(14-18)25-3)26-17-19(24)16-23-12-7-5-6-8-13-23/h4,9-10,14,19,24H,1,5-8,11-13,15-17H2,2-3H3/t19-/m1/s1.
What are the key properties of (2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[[methyl(prop-2-enyl)amino]methyl]phenoxy]propan-2-ol?
(2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[[methyl(prop-2-enyl)amino]methyl]phenoxy]propan-2-ol has a molecular weight of 362.51 g/mol, XLogP of 2.93, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[[methyl(prop-2-enyl)amino]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 97273699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).