(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-3-amine

C20H26N4O2 — CID 95716597

IUPAC(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-3-amine
SMILESCCc1cc(N2CCC[C@H](Nc3ccc4c(c3)OCCO4)C2)nc(C)n1
InChIInChI=1S/C20H26N4O2/c1-3-15-12-20(22-14(2)21-15)24-8-4-5-17(13-24)23-16-6-7-18-19(11-16)26-10-9-25-18/h6-7,11-12,17,23H,3-5,8-10,13H2,1-2H3/t17-/m0/s1
InChIKeyRGVDSXIHUNGHDA-KRWDZBQOSA-N
MW354.45 g/mol
LogP3.20
Rot. Bonds4

About (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-3-amine

(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-3-amine (PubChem CID 95716597) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-3-amine.

Molecular Properties

Compound Name(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-3-amine
PubChem CID95716597
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-3-amine
SMILESCCc1cc(N2CCC[C@H](Nc3ccc4c(c3)OCCO4)C2)nc(C)n1
InChIInChI=1S/C20H26N4O2/c1-3-15-12-20(22-14(2)21-15)24-8-4-5-17(13-24)23-16-6-7-18-19(11-16)26-10-9-25-18/h6-7,11-12,17,23H,3-5,8-10,13H2,1-2H3/t17-/m0/s1
InChIKeyRGVDSXIHUNGHDA-KRWDZBQOSA-N
XLogP3.20
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.20
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

(3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-3-amine
CID 95711409
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-quinoxalin-2-ylpiperidin-3-amine
CID 95726672
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-amine
CID 56907871
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5,6-dimethylpyrimidin-4-yl)piperidin-3-amine
CID 95729456
[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
CID 42526180
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-amine
CID 25289632
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112926131
(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
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 50748059
1-(6-ethyl-2-methylpyrimidin-4-yl)-N-(3-methoxyphenyl)piperidin-4-amine
CID 133460647
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylpropyl)piperidin-4-amine
CID 103936249
4-[1-(6-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]morpholine
CID 133461297

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-3-amine?
The IUPAC name of (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-3-amine (CID 95716597) is (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-3-amine.
What is the SMILES notation for (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-3-amine?
The canonical SMILES for (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-3-amine is CCc1cc(N2CCC[C@H](Nc3ccc4c(c3)OCCO4)C2)nc(C)n1.
What is the InChIKey of (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-3-amine?
The InChIKey is RGVDSXIHUNGHDA-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-3-15-12-20(22-14(2)21-15)24-8-4-5-17(13-24)23-16-6-7-18-19(11-16)26-10-9-25-18/h6-7,11-12,17,23H,3-5,8-10,13H2,1-2H3/t17-/m0/s1.
What are the key properties of (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-3-amine?
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-3-amine has a molecular weight of 354.45 g/mol, XLogP of 3.20, 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-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-3-amine is sourced from PubChem (CID 95716597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).