3-[1-amino-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-5-methyl-1,2,4-triazol-1-amine

C19H28N6O2 — CID 70455765

IUPAC3-[1-amino-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-5-methyl-1,2,4-triazol-1-amine
SMILESCc1nc(C(N)CC2CCN(CC3COc4ccccc4O3)CC2)nn1N
InChIInChI=1S/C19H28N6O2/c1-13-22-19(23-25(13)21)16(20)10-14-6-8-24(9-7-14)11-15-12-26-17-4-2-3-5-18(17)27-15/h2-5,14-16H,6-12,20-21H2,1H3
InChIKeyLQNJQTLAKRVYII-UHFFFAOYSA-N
MW372.47 g/mol
LogP1.24
Rot. Bonds5

About 3-[1-amino-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-5-methyl-1,2,4-triazol-1-amine

3-[1-amino-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-5-methyl-1,2,4-triazol-1-amine (PubChem CID 70455765) has the molecular formula C19H28N6O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 3-[1-amino-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-5-methyl-1,2,4-triazol-1-amine.

Molecular Properties

Compound Name3-[1-amino-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-5-methyl-1,2,4-triazol-1-amine
PubChem CID70455765
Molecular FormulaC19H28N6O2
Molecular Weight372.47 g/mol
Exact Mass372.23
IUPAC Name3-[1-amino-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-5-methyl-1,2,4-triazol-1-amine
SMILESCc1nc(C(N)CC2CCN(CC3COc4ccccc4O3)CC2)nn1N
InChIInChI=1S/C19H28N6O2/c1-13-22-19(23-25(13)21)16(20)10-14-6-8-24(9-7-14)11-15-12-26-17-4-2-3-5-18(17)27-15/h2-5,14-16H,6-12,20-21H2,1H3
InChIKeyLQNJQTLAKRVYII-UHFFFAOYSA-N
XLogP1.24
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[amino-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-1,2,4-triazol-1-amine
CID 70457325
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2-methylimidazol-1-yl)methyl]piperidine
CID 124757868
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-ol
CID 60643705
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
CID 6040
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidin-3-yl]-N-methylmethanamine
CID 55170009
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559215
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559214
4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine;oxalic acid
CID 11189142
2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethylamino]ethanol
CID 123316472
2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]isoindole-1,3-dione
CID 10811319
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-propylpiperazine;dihydrochloride
CID 52997126
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-one
CID 13253821

Frequently Asked Questions

What is the IUPAC name of 3-[1-amino-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-5-methyl-1,2,4-triazol-1-amine?
The IUPAC name of 3-[1-amino-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-5-methyl-1,2,4-triazol-1-amine (CID 70455765) is 3-[1-amino-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-5-methyl-1,2,4-triazol-1-amine.
What is the SMILES notation for 3-[1-amino-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-5-methyl-1,2,4-triazol-1-amine?
The canonical SMILES for 3-[1-amino-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-5-methyl-1,2,4-triazol-1-amine is Cc1nc(C(N)CC2CCN(CC3COc4ccccc4O3)CC2)nn1N.
What is the InChIKey of 3-[1-amino-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-5-methyl-1,2,4-triazol-1-amine?
The InChIKey is LQNJQTLAKRVYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O2/c1-13-22-19(23-25(13)21)16(20)10-14-6-8-24(9-7-14)11-15-12-26-17-4-2-3-5-18(17)27-15/h2-5,14-16H,6-12,20-21H2,1H3.
What are the key properties of 3-[1-amino-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-5-methyl-1,2,4-triazol-1-amine?
3-[1-amino-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-5-methyl-1,2,4-triazol-1-amine has a molecular weight of 372.47 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-amino-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-5-methyl-1,2,4-triazol-1-amine is sourced from PubChem (CID 70455765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).