(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-amine

C18H24N4O2 — CID 25289632

IUPAC(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-amine
SMILESCn1cc(CN2CCC[C@H](Nc3ccc4c(c3)OCCO4)C2)cn1
InChIInChI=1S/C18H24N4O2/c1-21-11-14(10-19-21)12-22-6-2-3-16(13-22)20-15-4-5-17-18(9-15)24-8-7-23-17/h4-5,9-11,16,20H,2-3,6-8,12-13H2,1H3/t16-/m0/s1
InChIKeyHDIZTPLFPIUJGO-INIZCTEOSA-N
MW328.42 g/mol
LogP2.27
Rot. Bonds4

About (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-amine

(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-amine (PubChem CID 25289632) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-amine.

Molecular Properties

Compound Name(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-amine
PubChem CID25289632
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-amine
SMILESCn1cc(CN2CCC[C@H](Nc3ccc4c(c3)OCCO4)C2)cn1
InChIInChI=1S/C18H24N4O2/c1-21-11-14(10-19-21)12-22-6-2-3-16(13-22)20-15-4-5-17-18(9-15)24-8-7-23-17/h4-5,9-11,16,20H,2-3,6-8,12-13H2,1H3/t16-/m0/s1
InChIKeyHDIZTPLFPIUJGO-INIZCTEOSA-N
XLogP2.27
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-(3,4-difluorophenyl)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-amine
CID 25381174
(3S)-1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
CID 95730315
(3R)-N-(1,3-benzodioxol-5-yl)-1-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]piperidin-3-amine
CID 42521884
5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl]-2-methoxyphenol
CID 45208052
5-chloro-4-[[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl]-2-methoxyphenol
CID 42526335
1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-4-amine
CID 118997215
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-3-amine
CID 95716597
N-[1-[(1-methylpyrazol-4-yl)methyl]azetidin-3-yl]isoquinolin-6-amine
CID 59290603
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5,6-dimethylpyrimidin-4-yl)piperidin-3-amine
CID 95729456
(3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-3-amine
CID 95711409
N-(1,3-benzodioxol-5-yl)-1-ethylazepan-4-amine
CID 65072696
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-amine
CID 56907871

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-amine?
The IUPAC name of (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-amine (CID 25289632) is (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-amine.
What is the SMILES notation for (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-amine?
The canonical SMILES for (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-amine is Cn1cc(CN2CCC[C@H](Nc3ccc4c(c3)OCCO4)C2)cn1.
What is the InChIKey of (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-amine?
The InChIKey is HDIZTPLFPIUJGO-INIZCTEOSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-21-11-14(10-19-21)12-22-6-2-3-16(13-22)20-15-4-5-17-18(9-15)24-8-7-23-17/h4-5,9-11,16,20H,2-3,6-8,12-13H2,1H3/t16-/m0/s1.
What are the key properties of (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-amine?
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-amine has a molecular weight of 328.42 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-amine is sourced from PubChem (CID 25289632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).