1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2-methylphenoxy)ethanone

C20H29N5O2 — CID 70777917

IUPAC1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2-methylphenoxy)ethanone
SMILESCc1ccccc1OCC(=O)N1CCC(c2nnc(CN(C)C)n2C)CC1
InChIInChI=1S/C20H29N5O2/c1-15-7-5-6-8-17(15)27-14-19(26)25-11-9-16(10-12-25)20-22-21-18(24(20)4)13-23(2)3/h5-8,16H,9-14H2,1-4H3
InChIKeyAFINMVCXSUYQMP-UHFFFAOYSA-N
MW371.49 g/mol
LogP1.97
Rot. Bonds6

About 1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2-methylphenoxy)ethanone

1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2-methylphenoxy)ethanone (PubChem CID 70777917) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2-methylphenoxy)ethanone
PubChem CID70777917
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Name1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2-methylphenoxy)ethanone
SMILESCc1ccccc1OCC(=O)N1CCC(c2nnc(CN(C)C)n2C)CC1
InChIInChI=1S/C20H29N5O2/c1-15-7-5-6-8-17(15)27-14-19(26)25-11-9-16(10-12-25)20-22-21-18(24(20)4)13-23(2)3/h5-8,16H,9-14H2,1-4H3
InChIKeyAFINMVCXSUYQMP-UHFFFAOYSA-N
XLogP1.97
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2-methylphenoxy)ethanone with MolForge

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Related Compounds

2-(2-methylphenoxy)-1-[4-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 53192604
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 110366114
1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-phenylethanone
CID 70761971
[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-imidazo[1,2-a]pyridin-3-ylmethanone
CID 70769055
N,N-diethyl-4-[2-(2-methylphenoxy)acetyl]piperazine-1-carboxamide
CID 110366149
1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 72932896
[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone
CID 70761894
1-[2-(2-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 43239597
1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 70788572
N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2-ethoxybenzamide
CID 91791437
3H-benzimidazol-5-yl-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 70773877
ethyl 4-[2-(2-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 807890

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2-methylphenoxy)ethanone?
The IUPAC name of 1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2-methylphenoxy)ethanone (CID 70777917) is 1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2-methylphenoxy)ethanone.
What is the SMILES notation for 1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2-methylphenoxy)ethanone?
The canonical SMILES for 1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2-methylphenoxy)ethanone is Cc1ccccc1OCC(=O)N1CCC(c2nnc(CN(C)C)n2C)CC1.
What is the InChIKey of 1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2-methylphenoxy)ethanone?
The InChIKey is AFINMVCXSUYQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-15-7-5-6-8-17(15)27-14-19(26)25-11-9-16(10-12-25)20-22-21-18(24(20)4)13-23(2)3/h5-8,16H,9-14H2,1-4H3.
What are the key properties of 1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2-methylphenoxy)ethanone?
1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2-methylphenoxy)ethanone has a molecular weight of 371.49 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2-methylphenoxy)ethanone is sourced from PubChem (CID 70777917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).