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

C20H26N4O2 — CID 10736855

IUPACN-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine
SMILESCC1(CNCC2CCN(c3ncccn3)CC2)COc2ccccc2O1
InChIInChI=1S/C20H26N4O2/c1-20(15-25-17-5-2-3-6-18(17)26-20)14-21-13-16-7-11-24(12-8-16)19-22-9-4-10-23-19/h2-6,9-10,16,21H,7-8,11-15H2,1H3
InChIKeyLDDHERVSSWYDKG-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.51
Rot. Bonds5

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

N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine (PubChem CID 10736855) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine.

Molecular Properties

Compound NameN-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine
PubChem CID10736855
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC NameN-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine
SMILESCC1(CNCC2CCN(c3ncccn3)CC2)COc2ccccc2O1
InChIInChI=1S/C20H26N4O2/c1-20(15-25-17-5-2-3-6-18(17)26-20)14-21-13-16-7-11-24(12-8-16)19-22-9-4-10-23-19/h2-6,9-10,16,21H,7-8,11-15H2,1H3
InChIKeyLDDHERVSSWYDKG-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-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine?
The IUPAC name of N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine (CID 10736855) is N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine.
What is the SMILES notation for N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine?
The canonical SMILES for N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine is CC1(CNCC2CCN(c3ncccn3)CC2)COc2ccccc2O1.
What is the InChIKey of N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine?
The InChIKey is LDDHERVSSWYDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-20(15-25-17-5-2-3-6-18(17)26-20)14-21-13-16-7-11-24(12-8-16)19-22-9-4-10-23-19/h2-6,9-10,16,21H,7-8,11-15H2,1H3.
What are the key properties of N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine?
N-[(3-methyl-2H-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-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine is sourced from PubChem (CID 10736855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).