N-[(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine

C20H26N4O2 — CID 10784327

IUPACN-[(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine
SMILESCC1Oc2ccccc2OC1CNCC1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H26N4O2/c1-15-19(26-18-6-3-2-5-17(18)25-15)14-21-13-16-7-11-24(12-8-16)20-22-9-4-10-23-20/h2-6,9-10,15-16,19,21H,7-8,11-14H2,1H3
InChIKeyOGJLWAUKNAZCQP-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.51
Rot. Bonds5

About N-[(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine

N-[(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine (PubChem CID 10784327) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is N-[(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine.

Molecular Properties

Compound NameN-[(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine
PubChem CID10784327
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC NameN-[(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine
SMILESCC1Oc2ccccc2OC1CNCC1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H26N4O2/c1-15-19(26-18-6-3-2-5-17(18)25-15)14-21-13-16-7-11-24(12-8-16)20-22-9-4-10-23-20/h2-6,9-10,15-16,19,21H,7-8,11-14H2,1H3
InChIKeyOGJLWAUKNAZCQP-UHFFFAOYSA-N
XLogP2.51
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine?
The IUPAC name of N-[(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine (CID 10784327) is N-[(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine.
What is the SMILES notation for N-[(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine?
The canonical SMILES for N-[(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine is CC1Oc2ccccc2OC1CNCC1CCN(c2ncccn2)CC1.
What is the InChIKey of N-[(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine?
The InChIKey is OGJLWAUKNAZCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-15-19(26-18-6-3-2-5-17(18)25-15)14-21-13-16-7-11-24(12-8-16)20-22-9-4-10-23-20/h2-6,9-10,15-16,19,21H,7-8,11-14H2,1H3.
What are the key properties of N-[(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine?
N-[(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine has a molecular weight of 354.45 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine is sourced from PubChem (CID 10784327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).