N-(1,3-benzodioxol-5-ylmethyl)-1-(2-pyrimidin-2-ylpiperidin-4-yl)methanamine

C18H22N4O2 — CID 23622857

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(2-pyrimidin-2-ylpiperidin-4-yl)methanamine
SMILESc1cnc(C2CC(CNCc3ccc4c(c3)OCO4)CCN2)nc1
InChIInChI=1S/C18H22N4O2/c1-5-21-18(22-6-1)15-8-14(4-7-20-15)11-19-10-13-2-3-16-17(9-13)24-12-23-16/h1-3,5-6,9,14-15,19-20H,4,7-8,10-12H2
InChIKeyXDEAMEZTIVXEJV-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.04
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-1-(2-pyrimidin-2-ylpiperidin-4-yl)methanamine

N-(1,3-benzodioxol-5-ylmethyl)-1-(2-pyrimidin-2-ylpiperidin-4-yl)methanamine (PubChem CID 23622857) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(2-pyrimidin-2-ylpiperidin-4-yl)methanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(2-pyrimidin-2-ylpiperidin-4-yl)methanamine
PubChem CID23622857
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(2-pyrimidin-2-ylpiperidin-4-yl)methanamine
SMILESc1cnc(C2CC(CNCc3ccc4c(c3)OCO4)CCN2)nc1
InChIInChI=1S/C18H22N4O2/c1-5-21-18(22-6-1)15-8-14(4-7-20-15)11-19-10-13-2-3-16-17(9-13)24-12-23-16/h1-3,5-6,9,14-15,19-20H,4,7-8,10-12H2
InChIKeyXDEAMEZTIVXEJV-UHFFFAOYSA-N
XLogP2.04
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1,3-benzodioxol-5-yl)piperidin-4-yl]methanol
CID 83918973
N-(1,3-benzodioxol-5-ylmethyl)-1-(thiolan-3-yl)methanamine
CID 107131270
2-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)ethanamine
CID 67231826
1-(1,3-benzodioxol-5-yl)-N-(quinoxalin-6-ylmethyl)methanamine
CID 45106893
2-[(1,3-benzodioxol-5-ylmethylamino)methyl]cyclohexan-1-ol
CID 64927485
1-cyclopropyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine
CID 60870105
N-(1,3-benzodioxol-5-ylmethyl)-1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methanamine
CID 98130164
5-[(1,3-benzodioxol-5-ylmethylamino)methyl]pyrrolidin-2-one
CID 60727716
3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]cyclobutan-1-amine
CID 115214038
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79352053
1-(1,3-benzodioxol-5-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 54885398
2-(1,3-benzodioxol-5-ylmethylamino)-N-(cyclopropylmethyl)acetamide
CID 60720069

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(2-pyrimidin-2-ylpiperidin-4-yl)methanamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(2-pyrimidin-2-ylpiperidin-4-yl)methanamine (CID 23622857) is N-(1,3-benzodioxol-5-ylmethyl)-1-(2-pyrimidin-2-ylpiperidin-4-yl)methanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(2-pyrimidin-2-ylpiperidin-4-yl)methanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(2-pyrimidin-2-ylpiperidin-4-yl)methanamine is c1cnc(C2CC(CNCc3ccc4c(c3)OCO4)CCN2)nc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(2-pyrimidin-2-ylpiperidin-4-yl)methanamine?
The InChIKey is XDEAMEZTIVXEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-5-21-18(22-6-1)15-8-14(4-7-20-15)11-19-10-13-2-3-16-17(9-13)24-12-23-16/h1-3,5-6,9,14-15,19-20H,4,7-8,10-12H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(2-pyrimidin-2-ylpiperidin-4-yl)methanamine?
N-(1,3-benzodioxol-5-ylmethyl)-1-(2-pyrimidin-2-ylpiperidin-4-yl)methanamine has a molecular weight of 326.40 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(2-pyrimidin-2-ylpiperidin-4-yl)methanamine is sourced from PubChem (CID 23622857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).