N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-3-pyridin-3-yloxypropan-1-amine

C21H24N4O3 — CID 42098862

IUPACN-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-3-pyridin-3-yloxypropan-1-amine
SMILESCn1cc(CNCCCOc2cccnc2)c(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C21H24N4O3/c1-25-15-17(13-22-8-3-9-26-18-4-2-7-23-14-18)21(24-25)16-5-6-19-20(12-16)28-11-10-27-19/h2,4-7,12,14-15,22H,3,8-11,13H2,1H3
InChIKeyVNIIGFFZIBUEQQ-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.81
Rot. Bonds8

About N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-3-pyridin-3-yloxypropan-1-amine

N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-3-pyridin-3-yloxypropan-1-amine (PubChem CID 42098862) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-3-pyridin-3-yloxypropan-1-amine.

Molecular Properties

Compound NameN-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-3-pyridin-3-yloxypropan-1-amine
PubChem CID42098862
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC NameN-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-3-pyridin-3-yloxypropan-1-amine
SMILESCn1cc(CNCCCOc2cccnc2)c(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C21H24N4O3/c1-25-15-17(13-22-8-3-9-26-18-4-2-7-23-14-18)21(24-25)16-5-6-19-20(12-16)28-11-10-27-19/h2,4-7,12,14-15,22H,3,8-11,13H2,1H3
InChIKeyVNIIGFFZIBUEQQ-UHFFFAOYSA-N
XLogP2.81
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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]-3-pyridin-3-yloxypropan-1-amine?
The IUPAC name of N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-3-pyridin-3-yloxypropan-1-amine (CID 42098862) is N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-3-pyridin-3-yloxypropan-1-amine.
What is the SMILES notation for N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-3-pyridin-3-yloxypropan-1-amine?
The canonical SMILES for N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-3-pyridin-3-yloxypropan-1-amine is Cn1cc(CNCCCOc2cccnc2)c(-c2ccc3c(c2)OCCO3)n1.
What is the InChIKey of N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-3-pyridin-3-yloxypropan-1-amine?
The InChIKey is VNIIGFFZIBUEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-25-15-17(13-22-8-3-9-26-18-4-2-7-23-14-18)21(24-25)16-5-6-19-20(12-16)28-11-10-27-19/h2,4-7,12,14-15,22H,3,8-11,13H2,1H3.
What are the key properties of N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-3-pyridin-3-yloxypropan-1-amine?
N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-3-pyridin-3-yloxypropan-1-amine has a molecular weight of 380.45 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 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]-3-pyridin-3-yloxypropan-1-amine is sourced from PubChem (CID 42098862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).