N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-N-methyl-2-(2-methylimidazol-1-yl)ethanamine

C20H25N5O2 — CID 29150934

IUPACN-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-N-methyl-2-(2-methylimidazol-1-yl)ethanamine
SMILESCc1nccn1CCN(C)Cc1cn(C)nc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H25N5O2/c1-15-21-6-7-25(15)9-8-23(2)13-17-14-24(3)22-20(17)16-4-5-18-19(12-16)27-11-10-26-18/h4-7,12,14H,8-11,13H2,1-3H3
InChIKeyDEUHIEHQLGNTKT-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.50
Rot. Bonds6

About N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-N-methyl-2-(2-methylimidazol-1-yl)ethanamine

N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-N-methyl-2-(2-methylimidazol-1-yl)ethanamine (PubChem CID 29150934) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-N-methyl-2-(2-methylimidazol-1-yl)ethanamine.

Molecular Properties

Compound NameN-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-N-methyl-2-(2-methylimidazol-1-yl)ethanamine
PubChem CID29150934
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC NameN-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-N-methyl-2-(2-methylimidazol-1-yl)ethanamine
SMILESCc1nccn1CCN(C)Cc1cn(C)nc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H25N5O2/c1-15-21-6-7-25(15)9-8-23(2)13-17-14-24(3)22-20(17)16-4-5-18-19(12-16)27-11-10-26-18/h4-7,12,14H,8-11,13H2,1-3H3
InChIKeyDEUHIEHQLGNTKT-UHFFFAOYSA-N
XLogP2.50
TPSA57.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-N-methyl-2-(2-methylimidazol-1-yl)ethanamine?
The IUPAC name of N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-N-methyl-2-(2-methylimidazol-1-yl)ethanamine (CID 29150934) is N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-N-methyl-2-(2-methylimidazol-1-yl)ethanamine.
What is the SMILES notation for N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-N-methyl-2-(2-methylimidazol-1-yl)ethanamine?
The canonical SMILES for N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-N-methyl-2-(2-methylimidazol-1-yl)ethanamine is Cc1nccn1CCN(C)Cc1cn(C)nc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-N-methyl-2-(2-methylimidazol-1-yl)ethanamine?
The InChIKey is DEUHIEHQLGNTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-15-21-6-7-25(15)9-8-23(2)13-17-14-24(3)22-20(17)16-4-5-18-19(12-16)27-11-10-26-18/h4-7,12,14H,8-11,13H2,1-3H3.
What are the key properties of N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-N-methyl-2-(2-methylimidazol-1-yl)ethanamine?
N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-N-methyl-2-(2-methylimidazol-1-yl)ethanamine has a molecular weight of 367.45 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-N-methyl-2-(2-methylimidazol-1-yl)ethanamine is sourced from PubChem (CID 29150934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).