N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-pyridin-2-ylpiperidin-4-yl)methanamine

C20H25N3O2 — CID 19079020

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-pyridin-2-ylpiperidin-4-yl)methanamine
SMILESc1ccc(N2CCC(CNCC3COc4ccccc4O3)CC2)nc1
InChIInChI=1S/C20H25N3O2/c1-2-6-19-18(5-1)24-15-17(25-19)14-21-13-16-8-11-23(12-9-16)20-7-3-4-10-22-20/h1-7,10,16-17,21H,8-9,11-15H2
InChIKeyLTWGNOKBPCXOOT-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.73
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-pyridin-2-ylpiperidin-4-yl)methanamine

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-pyridin-2-ylpiperidin-4-yl)methanamine (PubChem CID 19079020) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-pyridin-2-ylpiperidin-4-yl)methanamine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-pyridin-2-ylpiperidin-4-yl)methanamine
PubChem CID19079020
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-pyridin-2-ylpiperidin-4-yl)methanamine
SMILESc1ccc(N2CCC(CNCC3COc4ccccc4O3)CC2)nc1
InChIInChI=1S/C20H25N3O2/c1-2-6-19-18(5-1)24-15-17(25-19)14-21-13-16-8-11-23(12-9-16)20-7-3-4-10-22-20/h1-7,10,16-17,21H,8-9,11-15H2
InChIKeyLTWGNOKBPCXOOT-UHFFFAOYSA-N
XLogP2.73
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-pyridin-2-ylpiperidin-4-yl)methanamine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-pyridin-2-ylpiperidin-4-yl)methanamine (CID 19079020) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-pyridin-2-ylpiperidin-4-yl)methanamine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-pyridin-2-ylpiperidin-4-yl)methanamine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-pyridin-2-ylpiperidin-4-yl)methanamine is c1ccc(N2CCC(CNCC3COc4ccccc4O3)CC2)nc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-pyridin-2-ylpiperidin-4-yl)methanamine?
The InChIKey is LTWGNOKBPCXOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-2-6-19-18(5-1)24-15-17(25-19)14-21-13-16-8-11-23(12-9-16)20-7-3-4-10-22-20/h1-7,10,16-17,21H,8-9,11-15H2.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-pyridin-2-ylpiperidin-4-yl)methanamine?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-pyridin-2-ylpiperidin-4-yl)methanamine has a molecular weight of 339.44 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-pyridin-2-ylpiperidin-4-yl)methanamine is sourced from PubChem (CID 19079020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).