1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

C21H30N6O2 — CID 24791105

IUPAC1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCOc1ccccc1N1CCN(C2CCCN(C(=O)CCn3cncn3)C2)CC1
InChIInChI=1S/C21H30N6O2/c1-29-20-7-3-2-6-19(20)25-13-11-24(12-14-25)18-5-4-9-26(15-18)21(28)8-10-27-17-22-16-23-27/h2-3,6-7,16-18H,4-5,8-15H2,1H3
InChIKeyCPUBSHQXEZKLBH-UHFFFAOYSA-N
MW398.51 g/mol
LogP1.49
Rot. Bonds6

About 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 24791105) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID24791105
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC Name1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCOc1ccccc1N1CCN(C2CCCN(C(=O)CCn3cncn3)C2)CC1
InChIInChI=1S/C21H30N6O2/c1-29-20-7-3-2-6-19(20)25-13-11-24(12-14-25)18-5-4-9-26(15-18)21(28)8-10-27-17-22-16-23-27/h2-3,6-7,16-18H,4-5,8-15H2,1H3
InChIKeyCPUBSHQXEZKLBH-UHFFFAOYSA-N
XLogP1.49
TPSA66.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]ethanone
CID 24719056
1-[(3R)-3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-2-pyridin-3-ylethanone
CID 42519173
1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 45249744
3-(3-fluorophenyl)-1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]propan-1-one
CID 45200463
cyclobutyl-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 24719059
(1,5-dimethylpyrazol-3-yl)-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 45181195
[(3R)-3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 42101485
[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 45175750
cyclohexyl-[(3R)-3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 42567976
2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[(3R)-3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]ethanone
CID 42287191
1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 70772405
[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 45236764

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (CID 24791105) is 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is COc1ccccc1N1CCN(C2CCCN(C(=O)CCn3cncn3)C2)CC1.
What is the InChIKey of 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is CPUBSHQXEZKLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2/c1-29-20-7-3-2-6-19(20)25-13-11-24(12-14-25)18-5-4-9-26(15-18)21(28)8-10-27-17-22-16-23-27/h2-3,6-7,16-18H,4-5,8-15H2,1H3.
What are the key properties of 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 398.51 g/mol, XLogP of 1.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 24791105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).