N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine

C21H26N2O4 — CID 43818156

IUPACN-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine
SMILESCCOc1cc2c(cc1CN(Cc1ccccn1)CC1CCCO1)OCO2
InChIInChI=1S/C21H26N2O4/c1-2-24-19-11-21-20(26-15-27-21)10-16(19)12-23(14-18-7-5-9-25-18)13-17-6-3-4-8-22-17/h3-4,6,8,10-11,18H,2,5,7,9,12-15H2,1H3
InChIKeyWQKJGGAHSAEEMF-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.39
Rot. Bonds8

About N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine

N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine (PubChem CID 43818156) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine.

Molecular Properties

Compound NameN-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine
PubChem CID43818156
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC NameN-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine
SMILESCCOc1cc2c(cc1CN(Cc1ccccn1)CC1CCCO1)OCO2
InChIInChI=1S/C21H26N2O4/c1-2-24-19-11-21-20(26-15-27-21)10-16(19)12-23(14-18-7-5-9-25-18)13-17-6-3-4-8-22-17/h3-4,6,8,10-11,18H,2,5,7,9,12-15H2,1H3
InChIKeyWQKJGGAHSAEEMF-UHFFFAOYSA-N
XLogP3.39
TPSA53.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-methoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]-N-(pyridin-2-ylmethyl)methanamine
CID 95275137
N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)ethanamine
CID 144767444
N-methyl-3-[[oxolan-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridin-2-amine
CID 46983238
N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine
CID 45169943
N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine
CID 77086337
N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-(pyridin-4-ylmethyl)methanamine
CID 99932972
N-[(1-ethylindol-4-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-(pyridin-2-ylmethyl)methanamine
CID 99929466
N-[[2-(4-methylphenyl)pyrimidin-5-yl]methyl]-1-[(2R)-oxolan-2-yl]-N-(pyridin-2-ylmethyl)methanamine
CID 92614286
N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 131951084
N-[(4-fluorophenyl)methyl]-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 46962825
N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]-N-(pyridin-2-ylmethyl)methanamine
CID 92603512
3-[2-(3,4-diethoxyphenyl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)thiourea
CID 28702420

Frequently Asked Questions

What is the IUPAC name of N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine?
The IUPAC name of N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine (CID 43818156) is N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine.
What is the SMILES notation for N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine?
The canonical SMILES for N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine is CCOc1cc2c(cc1CN(Cc1ccccn1)CC1CCCO1)OCO2.
What is the InChIKey of N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine?
The InChIKey is WQKJGGAHSAEEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-2-24-19-11-21-20(26-15-27-21)10-16(19)12-23(14-18-7-5-9-25-18)13-17-6-3-4-8-22-17/h3-4,6,8,10-11,18H,2,5,7,9,12-15H2,1H3.
What are the key properties of N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine?
N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine has a molecular weight of 370.45 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine is sourced from PubChem (CID 43818156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).