1-(4-acetylpiperazin-1-yl)-3-(4-chloro-2-methoxy-5-methylanilino)propan-1-one

C17H24ClN3O3 — CID 109018258

IUPAC1-(4-acetylpiperazin-1-yl)-3-(4-chloro-2-methoxy-5-methylanilino)propan-1-one
SMILESCOc1cc(Cl)c(C)cc1NCCC(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C17H24ClN3O3/c1-12-10-15(16(24-3)11-14(12)18)19-5-4-17(23)21-8-6-20(7-9-21)13(2)22/h10-11,19H,4-9H2,1-3H3
InChIKeySIFHAYWBHSIQIZ-UHFFFAOYSA-N
MW353.85 g/mol
LogP2.15
Rot. Bonds5

About 1-(4-acetylpiperazin-1-yl)-3-(4-chloro-2-methoxy-5-methylanilino)propan-1-one

1-(4-acetylpiperazin-1-yl)-3-(4-chloro-2-methoxy-5-methylanilino)propan-1-one (PubChem CID 109018258) has the molecular formula C17H24ClN3O3 and a molecular weight of 353.85 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-3-(4-chloro-2-methoxy-5-methylanilino)propan-1-one.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-3-(4-chloro-2-methoxy-5-methylanilino)propan-1-one
PubChem CID109018258
Molecular FormulaC17H24ClN3O3
Molecular Weight353.85 g/mol
Exact Mass353.15
IUPAC Name1-(4-acetylpiperazin-1-yl)-3-(4-chloro-2-methoxy-5-methylanilino)propan-1-one
SMILESCOc1cc(Cl)c(C)cc1NCCC(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C17H24ClN3O3/c1-12-10-15(16(24-3)11-14(12)18)19-5-4-17(23)21-8-6-20(7-9-21)13(2)22/h10-11,19H,4-9H2,1-3H3
InChIKeySIFHAYWBHSIQIZ-UHFFFAOYSA-N
XLogP2.15
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chloro-2,5-dimethoxyanilino)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 109014463
4-chloro-2-methoxy-5-methyl-N-(3-methylbut-3-enyl)aniline
CID 114471885
2-(4-acetylpiperazin-1-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 2563712
4-(4-acetylpiperazin-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)-4-oxobutanamide
CID 9162779
1-(4-acetylpiperazin-1-yl)-2-(5-chloro-2-methoxy-4-methylphenyl)ethanone
CID 110768671
methyl 4-(4-chloro-2-methoxy-5-methylanilino)butanoate
CID 43377816
3-(4-chloro-2-methoxy-5-methylanilino)-N-(5-chloro-2-methylphenyl)propanamide
CID 109038425
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944484
ethyl 4-[3-(5-chloro-2-methoxyanilino)propanoyl]piperazine-1-carboxylate
CID 47824668
1-(azetidin-1-yl)-3-(5-chloro-2-methoxyanilino)propan-1-one
CID 75418068
3-(4-chloro-2-methoxy-5-methylanilino)-2,2-dimethylpropanoic acid
CID 79628845
3-(4-chloro-2-methoxy-5-methylanilino)-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 109025345

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-3-(4-chloro-2-methoxy-5-methylanilino)propan-1-one?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-3-(4-chloro-2-methoxy-5-methylanilino)propan-1-one (CID 109018258) is 1-(4-acetylpiperazin-1-yl)-3-(4-chloro-2-methoxy-5-methylanilino)propan-1-one.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-3-(4-chloro-2-methoxy-5-methylanilino)propan-1-one?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-3-(4-chloro-2-methoxy-5-methylanilino)propan-1-one is COc1cc(Cl)c(C)cc1NCCC(=O)N1CCN(C(C)=O)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-3-(4-chloro-2-methoxy-5-methylanilino)propan-1-one?
The InChIKey is SIFHAYWBHSIQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O3/c1-12-10-15(16(24-3)11-14(12)18)19-5-4-17(23)21-8-6-20(7-9-21)13(2)22/h10-11,19H,4-9H2,1-3H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-3-(4-chloro-2-methoxy-5-methylanilino)propan-1-one?
1-(4-acetylpiperazin-1-yl)-3-(4-chloro-2-methoxy-5-methylanilino)propan-1-one has a molecular weight of 353.85 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-3-(4-chloro-2-methoxy-5-methylanilino)propan-1-one is sourced from PubChem (CID 109018258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).