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

C21H32N6O — CID 72840158

IUPAC1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(N-methylanilino)ethanone
SMILESCCn1c(CN(C)C)nnc1C1CCN(C(=O)CN(C)c2ccccc2)CC1
InChIInChI=1S/C21H32N6O/c1-5-27-19(15-24(2)3)22-23-21(27)17-11-13-26(14-12-17)20(28)16-25(4)18-9-7-6-8-10-18/h6-10,17H,5,11-16H2,1-4H3
InChIKeyLLAXKIFUWBQHOW-UHFFFAOYSA-N
MW384.53 g/mol
LogP2.20
Rot. Bonds7

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

1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(N-methylanilino)ethanone (PubChem CID 72840158) has the molecular formula C21H32N6O and a molecular weight of 384.53 g/mol. Its IUPAC name is 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(N-methylanilino)ethanone.

Molecular Properties

Compound Name1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(N-methylanilino)ethanone
PubChem CID72840158
Molecular FormulaC21H32N6O
Molecular Weight384.53 g/mol
Exact Mass384.26
IUPAC Name1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(N-methylanilino)ethanone
SMILESCCn1c(CN(C)C)nnc1C1CCN(C(=O)CN(C)c2ccccc2)CC1
InChIInChI=1S/C21H32N6O/c1-5-27-19(15-24(2)3)22-23-21(27)17-11-13-26(14-12-17)20(28)16-25(4)18-9-7-6-8-10-18/h6-10,17H,5,11-16H2,1-4H3
InChIKeyLLAXKIFUWBQHOW-UHFFFAOYSA-N
XLogP2.20
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-(N-methylanilino)ethanone?
The IUPAC name of 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(N-methylanilino)ethanone (CID 72840158) is 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(N-methylanilino)ethanone.
What is the SMILES notation for 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(N-methylanilino)ethanone?
The canonical SMILES for 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(N-methylanilino)ethanone is CCn1c(CN(C)C)nnc1C1CCN(C(=O)CN(C)c2ccccc2)CC1.
What is the InChIKey of 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(N-methylanilino)ethanone?
The InChIKey is LLAXKIFUWBQHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O/c1-5-27-19(15-24(2)3)22-23-21(27)17-11-13-26(14-12-17)20(28)16-25(4)18-9-7-6-8-10-18/h6-10,17H,5,11-16H2,1-4H3.
What are the key properties of 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(N-methylanilino)ethanone?
1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(N-methylanilino)ethanone has a molecular weight of 384.53 g/mol, XLogP of 2.20, 7 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-(N-methylanilino)ethanone is sourced from PubChem (CID 72840158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).