1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone

C20H31N3O4 — CID 119829620

IUPAC1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)CNCC3CCCO3)CC2)c1
InChIInChI=1S/C20H31N3O4/c1-25-17-5-6-19(26-2)16(12-17)15-22-7-9-23(10-8-22)20(24)14-21-13-18-4-3-11-27-18/h5-6,12,18,21H,3-4,7-11,13-15H2,1-2H3
InChIKeyVIXHRRFQUMYPLV-UHFFFAOYSA-N
MW377.49 g/mol
LogP1.12
Rot. Bonds8

About 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone

1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone (PubChem CID 119829620) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone.

Molecular Properties

Compound Name1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone
PubChem CID119829620
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Name1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)CNCC3CCCO3)CC2)c1
InChIInChI=1S/C20H31N3O4/c1-25-17-5-6-19(26-2)16(12-17)15-22-7-9-23(10-8-22)20(24)14-21-13-18-4-3-11-27-18/h5-6,12,18,21H,3-4,7-11,13-15H2,1-2H3
InChIKeyVIXHRRFQUMYPLV-UHFFFAOYSA-N
XLogP1.12
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-cyclohexyl-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 55330434
4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-[2-(oxolan-2-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111303020
N-[2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 55347503
N-cyclopentyl-4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide
CID 17174343
1-[(2,4-dimethoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-4-carboxamide
CID 1071363
1-[(2,4-dimethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-4-carboxamide
CID 1071362
2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 51144911
4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide
CID 111303041
(3,4-dimethoxyphenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131708
1-(azepan-1-yl)-2-[[(2R)-oxolan-2-yl]methylamino]ethanone
CID 7437129
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(furan-3-yl)methanone
CID 37279771
1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 9452417

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone?
The IUPAC name of 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone (CID 119829620) is 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone.
What is the SMILES notation for 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone?
The canonical SMILES for 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone is COc1ccc(OC)c(CN2CCN(C(=O)CNCC3CCCO3)CC2)c1.
What is the InChIKey of 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone?
The InChIKey is VIXHRRFQUMYPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-25-17-5-6-19(26-2)16(12-17)15-22-7-9-23(10-8-22)20(24)14-21-13-18-4-3-11-27-18/h5-6,12,18,21H,3-4,7-11,13-15H2,1-2H3.
What are the key properties of 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone?
1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone has a molecular weight of 377.49 g/mol, XLogP of 1.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone is sourced from PubChem (CID 119829620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).