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

C21H31N5O2 — CID 72932896

IUPAC1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
SMILESCCn1c(CN(C)C)nnc1C1CCN(C(=O)Cc2ccccc2OC)CC1
InChIInChI=1S/C21H31N5O2/c1-5-26-19(15-24(2)3)22-23-21(26)16-10-12-25(13-11-16)20(27)14-17-8-6-7-9-18(17)28-4/h6-9,16H,5,10-15H2,1-4H3
InChIKeyRVNGPIOJBXDQCT-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.32
Rot. Bonds7

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

1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone (PubChem CID 72932896) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
PubChem CID72932896
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
SMILESCCn1c(CN(C)C)nnc1C1CCN(C(=O)Cc2ccccc2OC)CC1
InChIInChI=1S/C21H31N5O2/c1-5-26-19(15-24(2)3)22-23-21(26)16-10-12-25(13-11-16)20(27)14-17-8-6-7-9-18(17)28-4/h6-9,16H,5,10-15H2,1-4H3
InChIKeyRVNGPIOJBXDQCT-UHFFFAOYSA-N
XLogP2.32
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone
CID 72851249
1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-phenylethane-1,2-dione
CID 70716578
2-(2-methoxyphenyl)-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
CID 70718807
propyl 4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 70710358
1-(4-bromopiperidin-1-yl)-2-(2-methoxyphenyl)ethanone
CID 80661576
1-[4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 72863467
1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2-methylphenoxy)ethanone
CID 70777917
4-ethyl-5-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
CID 56754576
2-(2-methoxyphenyl)-1-[4-(6-methylpyrazin-2-yl)piperidin-1-yl]ethanone
CID 124941123
[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone
CID 72848665
2-(2-methoxyphenyl)-1-(4-methylpiperazin-4-ium-1-yl)ethanone
CID 4739078
4-[2-(2-methoxyphenyl)acetyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 32501062

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-(2-methoxyphenyl)ethanone?
The IUPAC name of 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone (CID 72932896) is 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone?
The canonical SMILES for 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone is CCn1c(CN(C)C)nnc1C1CCN(C(=O)Cc2ccccc2OC)CC1.
What is the InChIKey of 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone?
The InChIKey is RVNGPIOJBXDQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-5-26-19(15-24(2)3)22-23-21(26)16-10-12-25(13-11-16)20(27)14-17-8-6-7-9-18(17)28-4/h6-9,16H,5,10-15H2,1-4H3.
What are the key properties of 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone?
1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone has a molecular weight of 385.51 g/mol, XLogP of 2.32, 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-(2-methoxyphenyl)ethanone is sourced from PubChem (CID 72932896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).