(2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]hex-5-en-2-ol

C21H34N2O4 — CID 93160809

IUPAC(2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]hex-5-en-2-ol
SMILESC=CCC[C@H](O)CN(CCN1CCOCC1)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H34N2O4/c1-4-5-6-19(24)17-23(10-9-22-11-13-27-14-12-22)16-18-7-8-20(25-2)21(15-18)26-3/h4,7-8,15,19,24H,1,5-6,9-14,16-17H2,2-3H3/t19-/m0/s1
InChIKeyBZFWUPUHQMVRPH-IBGZPJMESA-N
MW378.51 g/mol
LogP2.17
Rot. Bonds12

About (2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]hex-5-en-2-ol

(2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]hex-5-en-2-ol (PubChem CID 93160809) has the molecular formula C21H34N2O4 and a molecular weight of 378.51 g/mol. Its IUPAC name is (2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]hex-5-en-2-ol.

Molecular Properties

Compound Name(2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]hex-5-en-2-ol
PubChem CID93160809
Molecular FormulaC21H34N2O4
Molecular Weight378.51 g/mol
Exact Mass378.25
IUPAC Name(2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]hex-5-en-2-ol
SMILESC=CCC[C@H](O)CN(CCN1CCOCC1)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H34N2O4/c1-4-5-6-19(24)17-23(10-9-22-11-13-27-14-12-22)16-18-7-8-20(25-2)21(15-18)26-3/h4,7-8,15,19,24H,1,5-6,9-14,16-17H2,2-3H3/t19-/m0/s1
InChIKeyBZFWUPUHQMVRPH-IBGZPJMESA-N
XLogP2.17
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]hex-5-en-2-ol with MolForge

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]-3-phenoxypropan-2-ol
CID 46006818
1-[(3,4-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 46006821
1-[(3-methylphenyl)methyl-(2-morpholin-4-ylethyl)amino]pentan-2-ol
CID 24714634
2-[(3-fluoro-4-methoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]ethanol
CID 111781092
1-[(4-methoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 46007586
(2S)-1-(4-methoxyphenoxy)-3-[(3-methylphenyl)methyl-(2-morpholin-4-ylethyl)amino]propan-2-ol
CID 93162217
1-[2-morpholin-4-ylethyl-[(5-morpholin-4-yl-3-phenyl-1,2-oxazol-4-yl)methyl]amino]hex-5-en-2-ol
CID 46023857
1-[2-hydroxyethyl-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-3-phenothiazin-10-ylpropan-2-ol
CID 132781120
(2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]hex-5-en-2-ol
CID 93162945
1-[(3,4-dimethoxyphenyl)methyl-(3-methylbutyl)amino]butan-2-ol
CID 46006960
(2R)-1-[(3-methylphenyl)methyl-(2-morpholin-4-ylethyl)amino]-3-phenylpropan-2-ol
CID 93162213
(2R)-1-[(3-methylphenyl)methyl-(2-morpholin-4-ylethyl)amino]-3-propan-2-yloxypropan-2-ol
CID 93162210

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]hex-5-en-2-ol?
The IUPAC name of (2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]hex-5-en-2-ol (CID 93160809) is (2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]hex-5-en-2-ol.
What is the SMILES notation for (2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]hex-5-en-2-ol?
The canonical SMILES for (2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]hex-5-en-2-ol is C=CCC[C@H](O)CN(CCN1CCOCC1)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of (2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]hex-5-en-2-ol?
The InChIKey is BZFWUPUHQMVRPH-IBGZPJMESA-N. The full InChI is InChI=1S/C21H34N2O4/c1-4-5-6-19(24)17-23(10-9-22-11-13-27-14-12-22)16-18-7-8-20(25-2)21(15-18)26-3/h4,7-8,15,19,24H,1,5-6,9-14,16-17H2,2-3H3/t19-/m0/s1.
What are the key properties of (2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]hex-5-en-2-ol?
(2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]hex-5-en-2-ol has a molecular weight of 378.51 g/mol, XLogP of 2.17, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]hex-5-en-2-ol is sourced from PubChem (CID 93160809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).