1-(4-chlorophenyl)-4-[4-(2-methylpropyl)piperazin-1-yl]butane-1,4-dione

C18H25ClN2O2 — CID 112765530

IUPAC1-(4-chlorophenyl)-4-[4-(2-methylpropyl)piperazin-1-yl]butane-1,4-dione
SMILESCC(C)CN1CCN(C(=O)CCC(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H25ClN2O2/c1-14(2)13-20-9-11-21(12-10-20)18(23)8-7-17(22)15-3-5-16(19)6-4-15/h3-6,14H,7-13H2,1-2H3
InChIKeyXYJNUQFGPGTCIW-UHFFFAOYSA-N
MW336.86 g/mol
LogP3.10
Rot. Bonds6

About 1-(4-chlorophenyl)-4-[4-(2-methylpropyl)piperazin-1-yl]butane-1,4-dione

1-(4-chlorophenyl)-4-[4-(2-methylpropyl)piperazin-1-yl]butane-1,4-dione (PubChem CID 112765530) has the molecular formula C18H25ClN2O2 and a molecular weight of 336.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[4-(2-methylpropyl)piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[4-(2-methylpropyl)piperazin-1-yl]butane-1,4-dione
PubChem CID112765530
Molecular FormulaC18H25ClN2O2
Molecular Weight336.86 g/mol
Exact Mass336.16
IUPAC Name1-(4-chlorophenyl)-4-[4-(2-methylpropyl)piperazin-1-yl]butane-1,4-dione
SMILESCC(C)CN1CCN(C(=O)CCC(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H25ClN2O2/c1-14(2)13-20-9-11-21(12-10-20)18(23)8-7-17(22)15-3-5-16(19)6-4-15/h3-6,14H,7-13H2,1-2H3
InChIKeyXYJNUQFGPGTCIW-UHFFFAOYSA-N
XLogP3.10
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.86
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride
CID 119402634
4-chloro-N-[1-[4-(2-methylpropyl)piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 112765552
1-(4-chlorophenyl)-4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]butane-1,4-dione
CID 55496271
4-(4-chlorophenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-oxobutanamide
CID 110306289
1-(4-chlorophenyl)-4-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]butane-1,4-dione
CID 110417422
1-(4-chlorophenyl)-4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 26757215
1-(4-chlorophenyl)-4-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]butane-1,4-dione
CID 55587847
1-(4-chlorophenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione
CID 119545582
(4-chlorophenyl)-[1-(2-methylpropyl)piperidin-4-yl]methanone
CID 57128692
2-(4-chlorophenyl)sulfanyl-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one
CID 55378447
1-(4-chlorophenyl)-4-(4-cyclopropyl-1,4-diazepan-1-yl)butane-1,4-dione;hydrochloride
CID 18456239
1-(4-chlorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 9335597

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[4-(2-methylpropyl)piperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(4-chlorophenyl)-4-[4-(2-methylpropyl)piperazin-1-yl]butane-1,4-dione (CID 112765530) is 1-(4-chlorophenyl)-4-[4-(2-methylpropyl)piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[4-(2-methylpropyl)piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(4-chlorophenyl)-4-[4-(2-methylpropyl)piperazin-1-yl]butane-1,4-dione is CC(C)CN1CCN(C(=O)CCC(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-4-[4-(2-methylpropyl)piperazin-1-yl]butane-1,4-dione?
The InChIKey is XYJNUQFGPGTCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O2/c1-14(2)13-20-9-11-21(12-10-20)18(23)8-7-17(22)15-3-5-16(19)6-4-15/h3-6,14H,7-13H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-4-[4-(2-methylpropyl)piperazin-1-yl]butane-1,4-dione?
1-(4-chlorophenyl)-4-[4-(2-methylpropyl)piperazin-1-yl]butane-1,4-dione has a molecular weight of 336.86 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-[4-(2-methylpropyl)piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 112765530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).