1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(3-methoxypropylamino)ethanone

C18H29N3O2 — CID 108994088

IUPAC1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(3-methoxypropylamino)ethanone
SMILESCOCCCNCC(=O)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C18H29N3O2/c1-15-6-4-7-17(16(15)2)20-9-11-21(12-10-20)18(22)14-19-8-5-13-23-3/h4,6-7,19H,5,8-14H2,1-3H3
InChIKeyRVGLPYYVMOQTLY-UHFFFAOYSA-N
MW319.45 g/mol
LogP1.58
Rot. Bonds7

About 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(3-methoxypropylamino)ethanone

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(3-methoxypropylamino)ethanone (PubChem CID 108994088) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(3-methoxypropylamino)ethanone.

Molecular Properties

Compound Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(3-methoxypropylamino)ethanone
PubChem CID108994088
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(3-methoxypropylamino)ethanone
SMILESCOCCCNCC(=O)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C18H29N3O2/c1-15-6-4-7-17(16(15)2)20-9-11-21(12-10-20)18(22)14-19-8-5-13-23-3/h4,6-7,19H,5,8-14H2,1-3H3
InChIKeyRVGLPYYVMOQTLY-UHFFFAOYSA-N
XLogP1.58
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(pentylamino)ethanone
CID 109004221
4-(2,3-dimethylphenyl)-N-(3-methoxypropyl)piperazine-1-carboxamide
CID 108988126
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(4-methoxyphenyl)methylamino]ethanone
CID 108998529
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
2-(tert-butylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 109004217
4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde
CID 108944716
2-[(3,4-dimethoxyphenyl)methylamino]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 109003043
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[6-(3-methoxypropylamino)pyridazin-3-yl]methanone
CID 109114134
1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione
CID 108944891
2-(3-methoxypropylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 108994093
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(2-methylpropylamino)propan-1-one
CID 109012790
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 109011710

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(3-methoxypropylamino)ethanone?
The IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(3-methoxypropylamino)ethanone (CID 108994088) is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(3-methoxypropylamino)ethanone.
What is the SMILES notation for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(3-methoxypropylamino)ethanone?
The canonical SMILES for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(3-methoxypropylamino)ethanone is COCCCNCC(=O)N1CCN(c2cccc(C)c2C)CC1.
What is the InChIKey of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(3-methoxypropylamino)ethanone?
The InChIKey is RVGLPYYVMOQTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-15-6-4-7-17(16(15)2)20-9-11-21(12-10-20)18(22)14-19-8-5-13-23-3/h4,6-7,19H,5,8-14H2,1-3H3.
What are the key properties of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(3-methoxypropylamino)ethanone?
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(3-methoxypropylamino)ethanone has a molecular weight of 319.45 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(3-methoxypropylamino)ethanone is sourced from PubChem (CID 108994088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).