[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone

C21H29N5O — CID 45180063

IUPAC[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
SMILESCNCc1cn(CC2CCN(C(=O)C3CCc4ccccc4C3)CC2)nn1
InChIInChI=1S/C21H29N5O/c1-22-13-20-15-26(24-23-20)14-16-8-10-25(11-9-16)21(27)19-7-6-17-4-2-3-5-18(17)12-19/h2-5,15-16,19,22H,6-14H2,1H3
InChIKeyITVUIBXBQUSJAZ-UHFFFAOYSA-N
MW367.50 g/mol
LogP2.04
Rot. Bonds5

About [4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone

[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone (PubChem CID 45180063) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is [4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone.

Molecular Properties

Compound Name[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
PubChem CID45180063
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
SMILESCNCc1cn(CC2CCN(C(=O)C3CCc4ccccc4C3)CC2)nn1
InChIInChI=1S/C21H29N5O/c1-22-13-20-15-26(24-23-20)14-16-8-10-25(11-9-16)21(27)19-7-6-17-4-2-3-5-18(17)12-19/h2-5,15-16,19,22H,6-14H2,1H3
InChIKeyITVUIBXBQUSJAZ-UHFFFAOYSA-N
XLogP2.04
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-2,3-dihydro-1-benzofuran-2-yl]-[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone
CID 31135048
[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(oxan-2-yl)methanone
CID 45221294
[4-(morpholin-4-ylmethyl)piperidin-1-yl]-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]methanone
CID 96571349
cycloheptyl-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone
CID 46986620
[3-(bromomethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
CID 107127697
N-(1,3-benzodioxol-5-yl)-4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidine-1-carboxamide
CID 46991994
3-[1-[[1-(cycloheptanecarbonyl)piperidin-4-yl]methyl]triazol-4-yl]propanoic acid
CID 46987392
1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone
CID 31018722
[(3R)-3-aminopyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
CID 107127292
[3-(methylamino)piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
CID 107125909
[2-(methylaminomethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
CID 107127304
2-(1-methyltriazol-4-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)ethanone
CID 107047174

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone?
The IUPAC name of [4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone (CID 45180063) is [4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone.
What is the SMILES notation for [4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone?
The canonical SMILES for [4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone is CNCc1cn(CC2CCN(C(=O)C3CCc4ccccc4C3)CC2)nn1.
What is the InChIKey of [4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone?
The InChIKey is ITVUIBXBQUSJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-22-13-20-15-26(24-23-20)14-16-8-10-25(11-9-16)21(27)19-7-6-17-4-2-3-5-18(17)12-19/h2-5,15-16,19,22H,6-14H2,1H3.
What are the key properties of [4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone?
[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone has a molecular weight of 367.50 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone is sourced from PubChem (CID 45180063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).