1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-phenylethane-1,2-dione

C20H27N5O2 — CID 70716578

IUPAC1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-phenylethane-1,2-dione
SMILESCCn1c(CN(C)C)nnc1C1CCN(C(=O)C(=O)c2ccccc2)CC1
InChIInChI=1S/C20H27N5O2/c1-4-25-17(14-23(2)3)21-22-19(25)16-10-12-24(13-11-16)20(27)18(26)15-8-6-5-7-9-15/h5-9,16H,4,10-14H2,1-3H3
InChIKeyJGESLNRKEBAXBS-UHFFFAOYSA-N
MW369.47 g/mol
LogP1.95
Rot. Bonds6

About 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-phenylethane-1,2-dione

1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-phenylethane-1,2-dione (PubChem CID 70716578) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-phenylethane-1,2-dione.

Molecular Properties

Compound Name1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-phenylethane-1,2-dione
PubChem CID70716578
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-phenylethane-1,2-dione
SMILESCCn1c(CN(C)C)nnc1C1CCN(C(=O)C(=O)c2ccccc2)CC1
InChIInChI=1S/C20H27N5O2/c1-4-25-17(14-23(2)3)21-22-19(25)16-10-12-24(13-11-16)20(27)18(26)15-8-6-5-7-9-15/h5-9,16H,4,10-14H2,1-3H3
InChIKeyJGESLNRKEBAXBS-UHFFFAOYSA-N
XLogP1.95
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1,2-oxazol-3-yl)methanone
CID 70709309
propyl 4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 70710358
1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone
CID 72851249
[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone
CID 72848665
[4-[4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 70710150
[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 70736537
3H-benzimidazol-5-yl-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 70773877
1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2-methylphenoxy)ethanone
CID 70777917
1-[4-ethyl-5-[1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine
CID 72881596
[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-imidazo[1,2-a]pyridin-3-ylmethanone
CID 70769055
[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 72934320

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-phenylethane-1,2-dione?
The IUPAC name of 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-phenylethane-1,2-dione (CID 70716578) is 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-phenylethane-1,2-dione.
What is the SMILES notation for 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-phenylethane-1,2-dione?
The canonical SMILES for 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-phenylethane-1,2-dione is CCn1c(CN(C)C)nnc1C1CCN(C(=O)C(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-phenylethane-1,2-dione?
The InChIKey is JGESLNRKEBAXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-4-25-17(14-23(2)3)21-22-19(25)16-10-12-24(13-11-16)20(27)18(26)15-8-6-5-7-9-15/h5-9,16H,4,10-14H2,1-3H3.
What are the key properties of 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-phenylethane-1,2-dione?
1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-phenylethane-1,2-dione has a molecular weight of 369.47 g/mol, XLogP of 1.95, 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-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-phenylethane-1,2-dione is sourced from PubChem (CID 70716578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).