1-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]propan-2-ol

C25H28N2O5 — CID 43818296

IUPAC1-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]propan-2-ol
SMILESCc1cc(CN(Cc2ccc3c(c2)OCO3)CC(C)O)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C25H28N2O5/c1-16-8-20(18(3)27(16)21-5-7-23-25(10-21)32-15-30-23)13-26(11-17(2)28)12-19-4-6-22-24(9-19)31-14-29-22/h4-10,17,28H,11-15H2,1-3H3
InChIKeyNDMKQFWKGWBWSS-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.93
Rot. Bonds7

About 1-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]propan-2-ol

1-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]propan-2-ol (PubChem CID 43818296) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 1-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]propan-2-ol.

Molecular Properties

Compound Name1-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]propan-2-ol
PubChem CID43818296
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name1-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]propan-2-ol
SMILESCc1cc(CN(Cc2ccc3c(c2)OCO3)CC(C)O)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C25H28N2O5/c1-16-8-20(18(3)27(16)21-5-7-23-25(10-21)32-15-30-23)13-26(11-17(2)28)12-19-4-6-22-24(9-19)31-14-29-22/h4-10,17,28H,11-15H2,1-3H3
InChIKeyNDMKQFWKGWBWSS-UHFFFAOYSA-N
XLogP3.93
TPSA65.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]propan-2-ol
CID 93164723
(2S)-1-[1,3-benzodioxol-5-ylmethyl-[[4-(2-methylimidazol-1-yl)phenyl]methyl]amino]propan-2-ol
CID 51492800
(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]propan-2-ol
CID 51496745
1-[1,3-benzodioxol-5-ylmethyl-[(4-ethoxyphenyl)methyl]amino]propan-2-ol
CID 43818285
(2R)-1-[1,3-benzodioxol-5-ylmethyl-[[1-(4-fluorophenyl)pyrrol-2-yl]methyl]amino]propan-2-ol
CID 51495593
1-[1,3-benzodioxol-5-ylmethyl-[(6-methoxynaphthalen-2-yl)methyl]amino]propan-2-ol
CID 46962137
(2S)-1-[[4-(benzimidazol-1-yl)phenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]propan-2-ol
CID 51493205
(2R)-1-[1,3-benzodioxol-5-ylmethyl-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]amino]propan-2-ol
CID 51496703
1-[1,3-benzodioxol-5-ylmethyl-[(2-methoxy-7-methylquinolin-3-yl)methyl]amino]propan-2-ol
CID 46962135
(2R)-1-[1,3-benzodioxol-5-ylmethyl-[(8-chloroquinolin-2-yl)methyl]amino]propan-2-ol
CID 51495609
(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93161879
(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93164724

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]propan-2-ol?
The IUPAC name of 1-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]propan-2-ol (CID 43818296) is 1-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]propan-2-ol.
What is the SMILES notation for 1-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]propan-2-ol?
The canonical SMILES for 1-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]propan-2-ol is Cc1cc(CN(Cc2ccc3c(c2)OCO3)CC(C)O)c(C)n1-c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]propan-2-ol?
The InChIKey is NDMKQFWKGWBWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-16-8-20(18(3)27(16)21-5-7-23-25(10-21)32-15-30-23)13-26(11-17(2)28)12-19-4-6-22-24(9-19)31-14-29-22/h4-10,17,28H,11-15H2,1-3H3.
What are the key properties of 1-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]propan-2-ol?
1-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]propan-2-ol has a molecular weight of 436.51 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]propan-2-ol is sourced from PubChem (CID 43818296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).