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

C20H30N6O — CID 70782020

IUPAC1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(N-methylanilino)ethanone
SMILESCN(C)Cc1nnc(C2CCCN(C(=O)CN(C)c3ccccc3)C2)n1C
InChIInChI=1S/C20H30N6O/c1-23(2)14-18-21-22-20(25(18)4)16-9-8-12-26(13-16)19(27)15-24(3)17-10-6-5-7-11-17/h5-7,10-11,16H,8-9,12-15H2,1-4H3
InChIKeyLGWUKZDUXPDCIW-UHFFFAOYSA-N
MW370.50 g/mol
LogP1.72
Rot. Bonds6

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

1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(N-methylanilino)ethanone (PubChem CID 70782020) has the molecular formula C20H30N6O and a molecular weight of 370.50 g/mol. Its IUPAC name is 1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(N-methylanilino)ethanone.

Molecular Properties

Compound Name1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(N-methylanilino)ethanone
PubChem CID70782020
Molecular FormulaC20H30N6O
Molecular Weight370.50 g/mol
Exact Mass370.25
IUPAC Name1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(N-methylanilino)ethanone
SMILESCN(C)Cc1nnc(C2CCCN(C(=O)CN(C)c3ccccc3)C2)n1C
InChIInChI=1S/C20H30N6O/c1-23(2)14-18-21-22-20(25(18)4)16-9-8-12-26(13-16)19(27)15-24(3)17-10-6-5-7-11-17/h5-7,10-11,16H,8-9,12-15H2,1-4H3
InChIKeyLGWUKZDUXPDCIW-UHFFFAOYSA-N
XLogP1.72
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(N-methylanilino)ethanone?
The IUPAC name of 1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(N-methylanilino)ethanone (CID 70782020) is 1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(N-methylanilino)ethanone.
What is the SMILES notation for 1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(N-methylanilino)ethanone?
The canonical SMILES for 1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(N-methylanilino)ethanone is CN(C)Cc1nnc(C2CCCN(C(=O)CN(C)c3ccccc3)C2)n1C.
What is the InChIKey of 1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(N-methylanilino)ethanone?
The InChIKey is LGWUKZDUXPDCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O/c1-23(2)14-18-21-22-20(25(18)4)16-9-8-12-26(13-16)19(27)15-24(3)17-10-6-5-7-11-17/h5-7,10-11,16H,8-9,12-15H2,1-4H3.
What are the key properties of 1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(N-methylanilino)ethanone?
1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(N-methylanilino)ethanone has a molecular weight of 370.50 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(N-methylanilino)ethanone is sourced from PubChem (CID 70782020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).