N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-amine

C21H28N4O2 — CID 56907871

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-amine
SMILESCCCc1cnc(C)nc1N1CCCC(Nc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C21H28N4O2/c1-3-5-16-13-22-15(2)23-21(16)25-9-4-6-18(14-25)24-17-7-8-19-20(12-17)27-11-10-26-19/h7-8,12-13,18,24H,3-6,9-11,14H2,1-2H3
InChIKeyJRYILDYGQXFUCA-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.59
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-amine

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-amine (PubChem CID 56907871) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-amine
PubChem CID56907871
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-amine
SMILESCCCc1cnc(C)nc1N1CCCC(Nc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C21H28N4O2/c1-3-5-16-13-22-15(2)23-21(16)25-9-4-6-18(14-25)24-17-7-8-19-20(12-17)27-11-10-26-19/h7-8,12-13,18,24H,3-6,9-11,14H2,1-2H3
InChIKeyJRYILDYGQXFUCA-UHFFFAOYSA-N
XLogP3.59
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.59
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-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-3-amine
CID 95716597
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5,6-dimethylpyrimidin-4-yl)piperidin-3-amine
CID 95729456
(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-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 91950727
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-amine
CID 25289632
[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
CID 42526180
2-butoxy-1-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]ethanone
CID 95714486
(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
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-amine
CID 42521374
N-(1,3-benzodioxol-5-yl)-1-ethylazepan-4-amine
CID 65072696
3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]propan-1-one
CID 42521512

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-amine (CID 56907871) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-amine is CCCc1cnc(C)nc1N1CCCC(Nc2ccc3c(c2)OCCO3)C1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-amine?
The InChIKey is JRYILDYGQXFUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-3-5-16-13-22-15(2)23-21(16)25-9-4-6-18(14-25)24-17-7-8-19-20(12-17)27-11-10-26-19/h7-8,12-13,18,24H,3-6,9-11,14H2,1-2H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-amine?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-amine has a molecular weight of 368.48 g/mol, XLogP of 3.59, 5 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-6-yl)-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-amine is sourced from PubChem (CID 56907871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).