N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2,1,3-benzoxadiazol-5-yl)-N-methylmethanamine

C18H15N5O4 — CID 42244756

IUPACN-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2,1,3-benzoxadiazol-5-yl)-N-methylmethanamine
SMILESCN(Cc1ccc2nonc2c1)Cc1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C18H15N5O4/c1-23(8-11-2-4-13-14(6-11)21-27-20-13)9-17-19-18(22-26-17)12-3-5-15-16(7-12)25-10-24-15/h2-7H,8-10H2,1H3
InChIKeySNOWZKHXGBEPHF-UHFFFAOYSA-N
MW365.35 g/mol
LogP2.63
Rot. Bonds5

About N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2,1,3-benzoxadiazol-5-yl)-N-methylmethanamine

N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2,1,3-benzoxadiazol-5-yl)-N-methylmethanamine (PubChem CID 42244756) has the molecular formula C18H15N5O4 and a molecular weight of 365.35 g/mol. Its IUPAC name is N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2,1,3-benzoxadiazol-5-yl)-N-methylmethanamine.

Molecular Properties

Compound NameN-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2,1,3-benzoxadiazol-5-yl)-N-methylmethanamine
PubChem CID42244756
Molecular FormulaC18H15N5O4
Molecular Weight365.35 g/mol
Exact Mass365.11
IUPAC NameN-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2,1,3-benzoxadiazol-5-yl)-N-methylmethanamine
SMILESCN(Cc1ccc2nonc2c1)Cc1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C18H15N5O4/c1-23(8-11-2-4-13-14(6-11)21-27-20-13)9-17-19-18(22-26-17)12-3-5-15-16(7-12)25-10-24-15/h2-7H,8-10H2,1H3
InChIKeySNOWZKHXGBEPHF-UHFFFAOYSA-N
XLogP2.63
TPSA99.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 8924238
1-(2,1,3-benzoxadiazol-5-yl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylmethanamine
CID 31193804
N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine
CID 26328646
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 70761731
1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 70751638
methyl 4-[5-[[methyl(quinoxalin-6-ylmethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 42196053
1-(3,4-dichlorophenyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 9251541
1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methylmethanamine
CID 74416124
1-(3,4-dimethoxyphenyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 9058292
N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
CID 51223980
N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
CID 56811259
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 6485272

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2,1,3-benzoxadiazol-5-yl)-N-methylmethanamine?
The IUPAC name of N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2,1,3-benzoxadiazol-5-yl)-N-methylmethanamine (CID 42244756) is N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2,1,3-benzoxadiazol-5-yl)-N-methylmethanamine.
What is the SMILES notation for N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2,1,3-benzoxadiazol-5-yl)-N-methylmethanamine?
The canonical SMILES for N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2,1,3-benzoxadiazol-5-yl)-N-methylmethanamine is CN(Cc1ccc2nonc2c1)Cc1nc(-c2ccc3c(c2)OCO3)no1.
What is the InChIKey of N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2,1,3-benzoxadiazol-5-yl)-N-methylmethanamine?
The InChIKey is SNOWZKHXGBEPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O4/c1-23(8-11-2-4-13-14(6-11)21-27-20-13)9-17-19-18(22-26-17)12-3-5-15-16(7-12)25-10-24-15/h2-7H,8-10H2,1H3.
What are the key properties of N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2,1,3-benzoxadiazol-5-yl)-N-methylmethanamine?
N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2,1,3-benzoxadiazol-5-yl)-N-methylmethanamine has a molecular weight of 365.35 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2,1,3-benzoxadiazol-5-yl)-N-methylmethanamine is sourced from PubChem (CID 42244756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).