1-(4-acetylpiperazin-1-yl)-3-(3,5-dimethylanilino)propan-1-one

C17H25N3O2 — CID 109018174

IUPAC1-(4-acetylpiperazin-1-yl)-3-(3,5-dimethylanilino)propan-1-one
SMILESCC(=O)N1CCN(C(=O)CCNc2cc(C)cc(C)c2)CC1
InChIInChI=1S/C17H25N3O2/c1-13-10-14(2)12-16(11-13)18-5-4-17(22)20-8-6-19(7-9-20)15(3)21/h10-12,18H,4-9H2,1-3H3
InChIKeyVAHNJZRRFRZZTQ-UHFFFAOYSA-N
MW303.41 g/mol
LogP1.80
Rot. Bonds4

About 1-(4-acetylpiperazin-1-yl)-3-(3,5-dimethylanilino)propan-1-one

1-(4-acetylpiperazin-1-yl)-3-(3,5-dimethylanilino)propan-1-one (PubChem CID 109018174) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-3-(3,5-dimethylanilino)propan-1-one.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-3-(3,5-dimethylanilino)propan-1-one
PubChem CID109018174
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name1-(4-acetylpiperazin-1-yl)-3-(3,5-dimethylanilino)propan-1-one
SMILESCC(=O)N1CCN(C(=O)CCNc2cc(C)cc(C)c2)CC1
InChIInChI=1S/C17H25N3O2/c1-13-10-14(2)12-16(11-13)18-5-4-17(22)20-8-6-19(7-9-20)15(3)21/h10-12,18H,4-9H2,1-3H3
InChIKeyVAHNJZRRFRZZTQ-UHFFFAOYSA-N
XLogP1.80
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-acetylpiperazin-1-yl)-2-(3,5-dimethylanilino)ethanone
CID 108996155
1-(4-acetylpiperazin-1-yl)-3-(4-bromoanilino)propan-1-one
CID 109018200
1-(4-acetylpiperazin-1-yl)-3-[(5-bromo-3-pyridinyl)amino]propan-1-one
CID 133320791
1-(4-acetylpiperazin-1-yl)-3-(tert-butylamino)propan-1-one
CID 60894223
3-(4-acetylpiperazin-1-yl)-N-(3,5-dimethylphenyl)-2,2-dimethyl-3-oxopropanamide
CID 108961240
4-[3-(3,4-dimethylanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017841
2-(3-fluoro-5-methylanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 79054916
1-(4-acetylpiperazin-1-yl)-3-[2-chloro-5-(trifluoromethyl)anilino]propan-1-one
CID 109018223
1-(4-acetylpiperazin-1-yl)-3-(4-chloro-2-methoxy-5-methylanilino)propan-1-one
CID 109018258
4-[3-(4-bromo-3-methylanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017909
1-(4-acetylpiperazin-1-yl)-3-bromopropan-1-one;bromomethane
CID 143056300
N-[4-[[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]amino]phenyl]acetamide
CID 109017571

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-3-(3,5-dimethylanilino)propan-1-one?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-3-(3,5-dimethylanilino)propan-1-one (CID 109018174) is 1-(4-acetylpiperazin-1-yl)-3-(3,5-dimethylanilino)propan-1-one.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-3-(3,5-dimethylanilino)propan-1-one?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-3-(3,5-dimethylanilino)propan-1-one is CC(=O)N1CCN(C(=O)CCNc2cc(C)cc(C)c2)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-3-(3,5-dimethylanilino)propan-1-one?
The InChIKey is VAHNJZRRFRZZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-13-10-14(2)12-16(11-13)18-5-4-17(22)20-8-6-19(7-9-20)15(3)21/h10-12,18H,4-9H2,1-3H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-3-(3,5-dimethylanilino)propan-1-one?
1-(4-acetylpiperazin-1-yl)-3-(3,5-dimethylanilino)propan-1-one has a molecular weight of 303.41 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-3-(3,5-dimethylanilino)propan-1-one is sourced from PubChem (CID 109018174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).