1-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethylbutan-1-one

C16H23ClN2O — CID 879682

IUPAC1-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C16H23ClN2O/c1-3-13(4-2)16(20)19-10-8-18(9-11-19)15-7-5-6-14(17)12-15/h5-7,12-13H,3-4,8-11H2,1-2H3
InChIKeyRYICTIXRXNTBNE-UHFFFAOYSA-N
MW294.83 g/mol
LogP3.42
Rot. Bonds4

About 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethylbutan-1-one

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethylbutan-1-one (PubChem CID 879682) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethylbutan-1-one
PubChem CID879682
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C16H23ClN2O/c1-3-13(4-2)16(20)19-10-8-18(9-11-19)15-7-5-6-14(17)12-15/h5-7,12-13H,3-4,8-11H2,1-2H3
InChIKeyRYICTIXRXNTBNE-UHFFFAOYSA-N
XLogP3.42
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(3-aminophenyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 43461708
2-(aminomethyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]pentan-1-one
CID 65225836
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one
CID 107020823
ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3591480
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethylphenoxy)butan-1-one
CID 92686007
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)butan-1-one
CID 38000480
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-naphthalen-2-yloxybutan-1-one
CID 30388193
1,3-bis[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylpropane-1,3-dione
CID 3394778
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598
2-(4-chloro-3-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one
CID 132662906
1-[4-(3-amino-4-ethylphenyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 82533924
1-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-ethylpentane-1,4-dione
CID 121448950

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethylbutan-1-one?
The IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethylbutan-1-one (CID 879682) is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethylbutan-1-one.
What is the SMILES notation for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethylbutan-1-one?
The canonical SMILES for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethylbutan-1-one is CCC(CC)C(=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethylbutan-1-one?
The InChIKey is RYICTIXRXNTBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O/c1-3-13(4-2)16(20)19-10-8-18(9-11-19)15-7-5-6-14(17)12-15/h5-7,12-13H,3-4,8-11H2,1-2H3.
What are the key properties of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethylbutan-1-one?
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethylbutan-1-one has a molecular weight of 294.83 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethylbutan-1-one is sourced from PubChem (CID 879682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).