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

C20H26N4O2 — CID 11792453

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine
SMILESCN(CC1CCN(c2ncccn2)CC1)CC1COc2ccccc2O1
InChIInChI=1S/C20H26N4O2/c1-23(14-17-15-25-18-5-2-3-6-19(18)26-17)13-16-7-11-24(12-8-16)20-21-9-4-10-22-20/h2-6,9-10,16-17H,7-8,11-15H2,1H3
InChIKeyLNKICWOWSGWZEK-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.46
Rot. Bonds5

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

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine (PubChem CID 11792453) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine
PubChem CID11792453
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine
SMILESCN(CC1CCN(c2ncccn2)CC1)CC1COc2ccccc2O1
InChIInChI=1S/C20H26N4O2/c1-23(14-17-15-25-18-5-2-3-6-19(18)26-17)13-16-7-11-24(12-8-16)20-21-9-4-10-22-20/h2-6,9-10,16-17H,7-8,11-15H2,1H3
InChIKeyLNKICWOWSGWZEK-UHFFFAOYSA-N
XLogP2.46
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine (CID 11792453) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine is CN(CC1CCN(c2ncccn2)CC1)CC1COc2ccccc2O1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine?
The InChIKey is LNKICWOWSGWZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-23(14-17-15-25-18-5-2-3-6-19(18)26-17)13-16-7-11-24(12-8-16)20-21-9-4-10-22-20/h2-6,9-10,16-17H,7-8,11-15H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine has a molecular weight of 354.45 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine is sourced from PubChem (CID 11792453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).