1-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-pyrazol-1-ylethanone

C21H30N4O3 — CID 24791324

IUPAC1-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-pyrazol-1-ylethanone
SMILESCOc1ccc(CCN(C)C2CCCN(C(=O)Cn3cccn3)C2)cc1OC
InChIInChI=1S/C21H30N4O3/c1-23(13-9-17-7-8-19(27-2)20(14-17)28-3)18-6-4-11-24(15-18)21(26)16-25-12-5-10-22-25/h5,7-8,10,12,14,18H,4,6,9,11,13,15-16H2,1-3H3
InChIKeyYLIYCJIJYIIZDN-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.07
Rot. Bonds8

About 1-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-pyrazol-1-ylethanone

1-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-pyrazol-1-ylethanone (PubChem CID 24791324) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 1-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-pyrazol-1-ylethanone.

Molecular Properties

Compound Name1-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-pyrazol-1-ylethanone
PubChem CID24791324
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name1-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-pyrazol-1-ylethanone
SMILESCOc1ccc(CCN(C)C2CCCN(C(=O)Cn3cccn3)C2)cc1OC
InChIInChI=1S/C21H30N4O3/c1-23(13-9-17-7-8-19(27-2)20(14-17)28-3)18-6-4-11-24(15-18)21(26)16-25-12-5-10-22-25/h5,7-8,10,12,14,18H,4,6,9,11,13,15-16H2,1-3H3
InChIKeyYLIYCJIJYIIZDN-UHFFFAOYSA-N
XLogP2.07
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-benzylpyrazol-4-yl)-2-(3,4-dimethoxyphenyl)acetamide
CID 141484732
2-[1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
CID 16191921
1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}piperazine
CID 24790109
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-nitro-1H-pyrazol-1-yl)ethanone
CID 1511608
3,4-Dimethoxy-N-(1-methyl-1H-pyrazol-4-yl)benzeneacetamide
CID 32610757
2-(3,4-dimethoxyphenyl)-N-(1-ethylpyrazol-4-yl)acetamide
CID 35281821
9-methoxy-2-(1-methylpyrazol-3-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
CID 73335034
3-[3-(3-Cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-1-morpholin-4-yl-propan-1-one
CID 118305347
2-[1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide
CID 16191660
2-[1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
CID 16191674
1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(1H-pyrazol-1-ylacetyl)-3-piperidinyl]piperazine
CID 24790151
1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}piperazine
CID 24793279

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-pyrazol-1-ylethanone?
The IUPAC name of 1-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-pyrazol-1-ylethanone (CID 24791324) is 1-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-pyrazol-1-ylethanone.
What is the SMILES notation for 1-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-pyrazol-1-ylethanone?
The canonical SMILES for 1-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-pyrazol-1-ylethanone is COc1ccc(CCN(C)C2CCCN(C(=O)Cn3cccn3)C2)cc1OC.
What is the InChIKey of 1-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-pyrazol-1-ylethanone?
The InChIKey is YLIYCJIJYIIZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-23(13-9-17-7-8-19(27-2)20(14-17)28-3)18-6-4-11-24(15-18)21(26)16-25-12-5-10-22-25/h5,7-8,10,12,14,18H,4,6,9,11,13,15-16H2,1-3H3.
What are the key properties of 1-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-pyrazol-1-ylethanone?
1-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-pyrazol-1-ylethanone has a molecular weight of 386.50 g/mol, XLogP of 2.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-pyrazol-1-ylethanone is sourced from PubChem (CID 24791324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).