N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-pyrimidin-2-ylpiperidin-4-amine

C18H22N4O2 — CID 56795837

IUPACN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-pyrimidin-2-ylpiperidin-4-amine
SMILESc1cnc(N2CCC(NCc3cccc4c3OCCO4)CC2)nc1
InChIInChI=1S/C18H22N4O2/c1-3-14(17-16(4-1)23-11-12-24-17)13-21-15-5-9-22(10-6-15)18-19-7-2-8-20-18/h1-4,7-8,15,21H,5-6,9-13H2
InChIKeyJCRIDCHRJZPOAL-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.01
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-pyrimidin-2-ylpiperidin-4-amine

N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-pyrimidin-2-ylpiperidin-4-amine (PubChem CID 56795837) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-pyrimidin-2-ylpiperidin-4-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-pyrimidin-2-ylpiperidin-4-amine
PubChem CID56795837
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-pyrimidin-2-ylpiperidin-4-amine
SMILESc1cnc(N2CCC(NCc3cccc4c3OCCO4)CC2)nc1
InChIInChI=1S/C18H22N4O2/c1-3-14(17-16(4-1)23-11-12-24-17)13-21-15-5-9-22(10-6-15)18-19-7-2-8-20-18/h1-4,7-8,15,21H,5-6,9-13H2
InChIKeyJCRIDCHRJZPOAL-UHFFFAOYSA-N
XLogP2.01
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)cyclohexane-1-carboxylic acid
CID 120509927
4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclohexan-1-ol
CID 43583461
N-(pyridin-4-ylmethyl)-1-pyrimidin-2-ylpiperidin-4-amine
CID 43675588
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1,1-dioxothian-3-amine
CID 63923303
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43583512
N-[(5-iodofuran-2-yl)methyl]-1-pyrimidin-2-ylpiperidin-4-amine
CID 43779441
N-[(5-bromofuran-2-yl)methyl]-1-pyrimidin-2-ylpiperidin-4-amine
CID 43675593
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)thiolan-3-amine
CID 103701576
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylpyridin-3-amine
CID 79041608
N-(1,3-benzodioxol-4-ylmethyl)oxan-3-amine
CID 63360334
2-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)oxolan-3-amine
CID 103864396
N-[(5-chloro-2-methoxyphenyl)methyl]-1-pyrimidin-2-ylpiperidin-4-amine
CID 56814864

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-pyrimidin-2-ylpiperidin-4-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-pyrimidin-2-ylpiperidin-4-amine (CID 56795837) is N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-pyrimidin-2-ylpiperidin-4-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-pyrimidin-2-ylpiperidin-4-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-pyrimidin-2-ylpiperidin-4-amine is c1cnc(N2CCC(NCc3cccc4c3OCCO4)CC2)nc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-pyrimidin-2-ylpiperidin-4-amine?
The InChIKey is JCRIDCHRJZPOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-3-14(17-16(4-1)23-11-12-24-17)13-21-15-5-9-22(10-6-15)18-19-7-2-8-20-18/h1-4,7-8,15,21H,5-6,9-13H2.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-pyrimidin-2-ylpiperidin-4-amine?
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-pyrimidin-2-ylpiperidin-4-amine has a molecular weight of 326.40 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-pyrimidin-2-ylpiperidin-4-amine is sourced from PubChem (CID 56795837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).