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

C21H28N4O2 — CID 97276902

IUPACN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine
SMILESCCCc1cncnc1N1CCC(NC[C@@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C21H28N4O2/c1-2-5-16-12-22-15-24-21(16)25-10-8-17(9-11-25)23-13-18-14-26-19-6-3-4-7-20(19)27-18/h3-4,6-7,12,15,17-18,23H,2,5,8-11,13-14H2,1H3/t18-/m1/s1
InChIKeyCXRIDRVFBNCNSH-GOSISDBHSA-N
MW368.48 g/mol
LogP2.83
Rot. Bonds6

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

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine (PubChem CID 97276902) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine.

Molecular Properties

Compound NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine
PubChem CID97276902
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine
SMILESCCCc1cncnc1N1CCC(NC[C@@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C21H28N4O2/c1-2-5-16-12-22-15-24-21(16)25-10-8-17(9-11-25)23-13-18-14-26-19-6-3-4-7-20(19)27-18/h3-4,6-7,12,15,17-18,23H,2,5,8-11,13-14H2,1H3/t18-/m1/s1
InChIKeyCXRIDRVFBNCNSH-GOSISDBHSA-N
XLogP2.83
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-5-propylpyrimidin-4-amine
CID 134706887
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylcyclobutan-1-amine
CID 23571445
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylcyclopentan-1-amine
CID 64502068
5-propyl-4-[(3S)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]pyrimidine
CID 95724904
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine
CID 45237200
5-propyl-4-[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]piperidin-1-yl]pyrimidine
CID 72908565
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidin-2-amine
CID 3403878
N-ethyl-1-(2-propylphenyl)piperidin-4-amine
CID 54963841
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(ethylamino)piperidin-1-yl]methanone
CID 60818054
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)acetamide
CID 95297981
1-benzyl-N-[[(3R)-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-amine
CID 139348054
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3-dihydro-1H-inden-1-amine
CID 43204664

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine?
The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine (CID 97276902) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine.
What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine?
The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine is CCCc1cncnc1N1CCC(NC[C@@H]2COc3ccccc3O2)CC1.
What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine?
The InChIKey is CXRIDRVFBNCNSH-GOSISDBHSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-2-5-16-12-22-15-24-21(16)25-10-8-17(9-11-25)23-13-18-14-26-19-6-3-4-7-20(19)27-18/h3-4,6-7,12,15,17-18,23H,2,5,8-11,13-14H2,1H3/t18-/m1/s1.
What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine?
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine has a molecular weight of 368.48 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine is sourced from PubChem (CID 97276902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).