4-(4-acetylpiperazin-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)-4-oxobutanamide

C18H24ClN3O5 — CID 9162779

IUPAC4-(4-acetylpiperazin-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)-4-oxobutanamide
SMILESCOc1cc(NC(=O)CCC(=O)N2CCN(C(C)=O)CC2)c(OC)cc1Cl
InChIInChI=1S/C18H24ClN3O5/c1-12(23)21-6-8-22(9-7-21)18(25)5-4-17(24)20-14-11-15(26-2)13(19)10-16(14)27-3/h10-11H,4-9H2,1-3H3,(H,20,24)
InChIKeyXDOHKUBFEFVRIU-UHFFFAOYSA-N
MW397.86 g/mol
LogP1.77
Rot. Bonds6

About 4-(4-acetylpiperazin-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)-4-oxobutanamide

4-(4-acetylpiperazin-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)-4-oxobutanamide (PubChem CID 9162779) has the molecular formula C18H24ClN3O5 and a molecular weight of 397.86 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)-4-oxobutanamide
PubChem CID9162779
Molecular FormulaC18H24ClN3O5
Molecular Weight397.86 g/mol
Exact Mass397.14
IUPAC Name4-(4-acetylpiperazin-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)-4-oxobutanamide
SMILESCOc1cc(NC(=O)CCC(=O)N2CCN(C(C)=O)CC2)c(OC)cc1Cl
InChIInChI=1S/C18H24ClN3O5/c1-12(23)21-6-8-22(9-7-21)18(25)5-4-17(24)20-14-11-15(26-2)13(19)10-16(14)27-3/h10-11H,4-9H2,1-3H3,(H,20,24)
InChIKeyXDOHKUBFEFVRIU-UHFFFAOYSA-N
XLogP1.77
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-acetyl-N-(4-chloro-2,5-dimethoxyphenyl)piperidine-4-carboxamide
CID 6466145
4-(4-acetylpiperazin-1-yl)-N-(2-chlorophenyl)-4-oxobutanamide
CID 9032040
2-(4-acetylpiperazin-1-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 2563712
1-(4-acetylpiperazin-1-yl)-3-(4-chloro-2-methoxy-5-methylanilino)propan-1-one
CID 109018258
N-(4-chloro-2-methoxy-5-methylphenyl)-4-oxopentanamide
CID 60637672
2-(azepan-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
CID 6469154
N-(4-chloro-2,5-dimethoxyphenyl)-4-methylpiperazine-1-carboxamide
CID 108988465
4-(4-acetylpiperazin-1-yl)-N-(3,5-dimethoxyphenyl)-4-oxobutanamide
CID 7602926
N-(4-chloro-2,5-dimethoxyphenyl)-4-(methylamino)butanamide
CID 54924434
2-acetamido-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
CID 110687101
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944484
3-(4-chloro-2,5-dimethoxyanilino)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 109014463

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)-4-oxobutanamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)-4-oxobutanamide (CID 9162779) is 4-(4-acetylpiperazin-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)-4-oxobutanamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)-4-oxobutanamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)-4-oxobutanamide is COc1cc(NC(=O)CCC(=O)N2CCN(C(C)=O)CC2)c(OC)cc1Cl.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)-4-oxobutanamide?
The InChIKey is XDOHKUBFEFVRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O5/c1-12(23)21-6-8-22(9-7-21)18(25)5-4-17(24)20-14-11-15(26-2)13(19)10-16(14)27-3/h10-11H,4-9H2,1-3H3,(H,20,24).
What are the key properties of 4-(4-acetylpiperazin-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)-4-oxobutanamide?
4-(4-acetylpiperazin-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)-4-oxobutanamide has a molecular weight of 397.86 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)-4-oxobutanamide is sourced from PubChem (CID 9162779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).