[3-(1-aminoethyl)piperidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]methanone

C19H25N5O3 — CID 119593059

IUPAC[3-(1-aminoethyl)piperidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]methanone
SMILESCc1c(C(=O)N2CCCC(C(C)N)C2)nnn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H25N5O3/c1-12(20)14-4-3-7-23(11-14)19(25)18-13(2)24(22-21-18)15-5-6-16-17(10-15)27-9-8-26-16/h5-6,10,12,14H,3-4,7-9,11,20H2,1-2H3
InChIKeyKVEUMZAADJJGSQ-UHFFFAOYSA-N
MW371.44 g/mol
LogP1.55
Rot. Bonds3

About [3-(1-aminoethyl)piperidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]methanone

[3-(1-aminoethyl)piperidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]methanone (PubChem CID 119593059) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is [3-(1-aminoethyl)piperidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]methanone.

Molecular Properties

Compound Name[3-(1-aminoethyl)piperidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]methanone
PubChem CID119593059
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name[3-(1-aminoethyl)piperidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]methanone
SMILESCc1c(C(=O)N2CCCC(C(C)N)C2)nnn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H25N5O3/c1-12(20)14-4-3-7-23(11-14)19(25)18-13(2)24(22-21-18)15-5-6-16-17(10-15)27-9-8-26-16/h5-6,10,12,14H,3-4,7-9,11,20H2,1-2H3
InChIKeyKVEUMZAADJJGSQ-UHFFFAOYSA-N
XLogP1.55
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[5-methyl-1-(4-phenylphenyl)triazol-4-yl]methanone
CID 124691205
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119560087
[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]methanone
CID 95973792
(3S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 125148720
[3-(1-aminoethyl)piperidin-1-yl]-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazol-4-yl]methanone
CID 119596326
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbothioamide
CID 53353124
(3R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125148690
[3-(1-aminoethyl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-propyltriazol-4-yl]methanone;hydrochloride
CID 119594219
[3-(methylamino)piperidin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone
CID 119489808
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-piperidin-3-yltriazole-4-carboxamide
CID 119424625
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 86903313
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-propan-2-yltriazole-4-carboxylic acid
CID 43154939

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]methanone?
The IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]methanone (CID 119593059) is [3-(1-aminoethyl)piperidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]methanone.
What is the SMILES notation for [3-(1-aminoethyl)piperidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]methanone?
The canonical SMILES for [3-(1-aminoethyl)piperidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]methanone is Cc1c(C(=O)N2CCCC(C(C)N)C2)nnn1-c1ccc2c(c1)OCCO2.
What is the InChIKey of [3-(1-aminoethyl)piperidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]methanone?
The InChIKey is KVEUMZAADJJGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-12(20)14-4-3-7-23(11-14)19(25)18-13(2)24(22-21-18)15-5-6-16-17(10-15)27-9-8-26-16/h5-6,10,12,14H,3-4,7-9,11,20H2,1-2H3.
What are the key properties of [3-(1-aminoethyl)piperidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]methanone?
[3-(1-aminoethyl)piperidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]methanone has a molecular weight of 371.44 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)piperidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]methanone is sourced from PubChem (CID 119593059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).