1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]hex-5-en-2-ol

C20H25NO4 — CID 24713530

IUPAC1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]hex-5-en-2-ol
SMILESC=CCCC(O)CN(Cc1ccc2c(c1)OCO2)Cc1ccc(C)o1
InChIInChI=1S/C20H25NO4/c1-3-4-5-17(22)12-21(13-18-8-6-15(2)25-18)11-16-7-9-19-20(10-16)24-14-23-19/h3,6-10,17,22H,1,4-5,11-14H2,2H3
InChIKeyOWXYYSABOXFWQO-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.65
Rot. Bonds9

About 1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]hex-5-en-2-ol

1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]hex-5-en-2-ol (PubChem CID 24713530) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]hex-5-en-2-ol.

Molecular Properties

Compound Name1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]hex-5-en-2-ol
PubChem CID24713530
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]hex-5-en-2-ol
SMILESC=CCCC(O)CN(Cc1ccc2c(c1)OCO2)Cc1ccc(C)o1
InChIInChI=1S/C20H25NO4/c1-3-4-5-17(22)12-21(13-18-8-6-15(2)25-18)11-16-7-9-19-20(10-16)24-14-23-19/h3,6-10,17,22H,1,4-5,11-14H2,2H3
InChIKeyOWXYYSABOXFWQO-UHFFFAOYSA-N
XLogP3.65
TPSA55.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.65
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

(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93161879
1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-phenoxypropan-2-ol
CID 42682239
(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]hex-5-en-2-ol
CID 93164394
1-[1,3-benzodioxol-5-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]hex-5-en-2-ol
CID 42837041
(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 93147149
(2R)-1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 93147147
(2R)-1-[1,3-benzodioxol-5-ylmethyl-[(2,3-dimethoxyphenyl)methyl]amino]hex-5-en-2-ol
CID 93164630
N-(1,3-benzodioxol-5-ylmethyl)-N-prop-2-enylprop-2-en-1-amine
CID 15932105
(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]propan-2-ol
CID 93164723
N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3-cyclopentyl-N-prop-2-enylpropanamide
CID 5169418
1-[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]hex-5-en-2-ol
CID 46007568
1-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-pyrrolidin-1-ylpropan-2-ol
CID 47022512

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]hex-5-en-2-ol?
The IUPAC name of 1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]hex-5-en-2-ol (CID 24713530) is 1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]hex-5-en-2-ol.
What is the SMILES notation for 1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]hex-5-en-2-ol?
The canonical SMILES for 1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]hex-5-en-2-ol is C=CCCC(O)CN(Cc1ccc2c(c1)OCO2)Cc1ccc(C)o1.
What is the InChIKey of 1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]hex-5-en-2-ol?
The InChIKey is OWXYYSABOXFWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-3-4-5-17(22)12-21(13-18-8-6-15(2)25-18)11-16-7-9-19-20(10-16)24-14-23-19/h3,6-10,17,22H,1,4-5,11-14H2,2H3.
What are the key properties of 1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]hex-5-en-2-ol?
1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]hex-5-en-2-ol has a molecular weight of 343.42 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]hex-5-en-2-ol is sourced from PubChem (CID 24713530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).