1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone

C21H33ClN4O — CID 57442936

IUPAC1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone
SMILESCCC(C)N1CCN(C(=O)CN2CCN(c3ccc(Cl)c(C)c3)CC2)CC1
InChIInChI=1S/C21H33ClN4O/c1-4-18(3)24-11-13-26(14-12-24)21(27)16-23-7-9-25(10-8-23)19-5-6-20(22)17(2)15-19/h5-6,15,18H,4,7-14,16H2,1-3H3
InChIKeyDVJVLYGVJPCTLZ-UHFFFAOYSA-N
MW392.98 g/mol
LogP2.71
Rot. Bonds5

About 1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone

1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone (PubChem CID 57442936) has the molecular formula C21H33ClN4O and a molecular weight of 392.98 g/mol. Its IUPAC name is 1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone
PubChem CID57442936
Molecular FormulaC21H33ClN4O
Molecular Weight392.98 g/mol
Exact Mass392.23
IUPAC Name1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone
SMILESCCC(C)N1CCN(C(=O)CN2CCN(c3ccc(Cl)c(C)c3)CC2)CC1
InChIInChI=1S/C21H33ClN4O/c1-4-18(3)24-11-13-26(14-12-24)21(27)16-23-7-9-25(10-8-23)19-5-6-20(22)17(2)15-19/h5-6,15,18H,4,7-14,16H2,1-3H3
InChIKeyDVJVLYGVJPCTLZ-UHFFFAOYSA-N
XLogP2.71
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.98
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-(4-butan-2-ylpiperazin-1-yl)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 57442914
2-[4-(4-bromophenyl)piperazin-1-yl]-1-(4-butan-2-ylpiperazin-1-yl)ethanone
CID 143404087
2-[4-(4-acetylphenyl)piperazin-1-yl]-1-(4-butan-2-ylpiperazin-1-yl)ethanone
CID 57442577
1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethanone
CID 57442920
1,2-bis[4-(4-chlorophenyl)piperazin-1-yl]ethanone
CID 122195196
2-[4-[4-acetyl-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-(4-hexan-2-ylpiperazin-1-yl)ethanone
CID 143404029
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 57442534
1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone
CID 58237714
4-(4-butan-2-ylpiperazin-1-yl)phenol;dihydrobromide
CID 20519340
1-[4-(4-chloro-3-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 143061636
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]ethanone
CID 57443139

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone (CID 57442936) is 1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone is CCC(C)N1CCN(C(=O)CN2CCN(c3ccc(Cl)c(C)c3)CC2)CC1.
What is the InChIKey of 1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone?
The InChIKey is DVJVLYGVJPCTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClN4O/c1-4-18(3)24-11-13-26(14-12-24)21(27)16-23-7-9-25(10-8-23)19-5-6-20(22)17(2)15-19/h5-6,15,18H,4,7-14,16H2,1-3H3.
What are the key properties of 1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone?
1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone has a molecular weight of 392.98 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 57442936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).