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

C20H26N2O3 — CID 42837041

IUPAC1-[1,3-benzodioxol-5-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]hex-5-en-2-ol
SMILESC=CCCC(O)CN(Cc1ccc2c(c1)OCO2)Cc1cccn1C
InChIInChI=1S/C20H26N2O3/c1-3-4-7-18(23)14-22(13-17-6-5-10-21(17)2)12-16-8-9-19-20(11-16)25-15-24-19/h3,5-6,8-11,18,23H,1,4,7,12-15H2,2H3
InChIKeyMAAHQIPMYZRMOI-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.08
Rot. Bonds9

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

1-[1,3-benzodioxol-5-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]hex-5-en-2-ol (PubChem CID 42837041) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-[1,3-benzodioxol-5-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]hex-5-en-2-ol.

Molecular Properties

Compound Name1-[1,3-benzodioxol-5-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]hex-5-en-2-ol
PubChem CID42837041
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name1-[1,3-benzodioxol-5-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]hex-5-en-2-ol
SMILESC=CCCC(O)CN(Cc1ccc2c(c1)OCO2)Cc1cccn1C
InChIInChI=1S/C20H26N2O3/c1-3-4-7-18(23)14-22(13-17-6-5-10-21(17)2)12-16-8-9-19-20(11-16)25-15-24-19/h3,5-6,8-11,18,23H,1,4,7,12-15H2,2H3
InChIKeyMAAHQIPMYZRMOI-UHFFFAOYSA-N
XLogP3.08
TPSA46.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.08
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-[(2-fluorophenyl)methyl]amino]hex-5-en-2-ol
CID 93164394
1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]hex-5-en-2-ol
CID 24713530
(2R)-1-[1,3-benzodioxol-5-ylmethyl-[(2,3-dimethoxyphenyl)methyl]amino]hex-5-en-2-ol
CID 93164630
1-[(1-methylpyrrol-2-yl)methyl-propylamino]hex-5-en-2-ol
CID 24714414
(2R)-1-[1,3-benzodioxol-5-ylmethyl-[[1-(4-fluorophenyl)pyrrol-2-yl]methyl]amino]propan-2-ol
CID 51495593
1-[(4-fluorophenyl)methyl-[(1-methylpyrrol-2-yl)methyl]amino]butan-2-ol
CID 24713180
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
(2R)-1-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]-3-phenoxypropan-2-ol
CID 93147170
1-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-pyrrolidin-1-ylpropan-2-ol
CID 47022512
1-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-3-morpholin-4-ylpropan-2-ol
CID 42794999
(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]propan-2-ol
CID 51496745

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzodioxol-5-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]hex-5-en-2-ol?
The IUPAC name of 1-[1,3-benzodioxol-5-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]hex-5-en-2-ol (CID 42837041) is 1-[1,3-benzodioxol-5-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]hex-5-en-2-ol.
What is the SMILES notation for 1-[1,3-benzodioxol-5-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]hex-5-en-2-ol?
The canonical SMILES for 1-[1,3-benzodioxol-5-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]hex-5-en-2-ol is C=CCCC(O)CN(Cc1ccc2c(c1)OCO2)Cc1cccn1C.
What is the InChIKey of 1-[1,3-benzodioxol-5-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]hex-5-en-2-ol?
The InChIKey is MAAHQIPMYZRMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-3-4-7-18(23)14-22(13-17-6-5-10-21(17)2)12-16-8-9-19-20(11-16)25-15-24-19/h3,5-6,8-11,18,23H,1,4,7,12-15H2,2H3.
What are the key properties of 1-[1,3-benzodioxol-5-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]hex-5-en-2-ol?
1-[1,3-benzodioxol-5-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]hex-5-en-2-ol has a molecular weight of 342.44 g/mol, XLogP of 3.08, 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-[(1-methylpyrrol-2-yl)methyl]amino]hex-5-en-2-ol is sourced from PubChem (CID 42837041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).