1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)butan-1-one

C23H29ClN2O2 — CID 43905979

IUPAC1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)butan-1-one
SMILESCCC(Oc1cc(C)ccc1C)C(=O)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C23H29ClN2O2/c1-5-21(28-22-14-16(2)6-7-18(22)4)23(27)26-12-10-25(11-13-26)20-15-19(24)9-8-17(20)3/h6-9,14-15,21H,5,10-13H2,1-4H3
InChIKeyQQQXBQYUWIDWKO-UHFFFAOYSA-N
MW400.95 g/mol
LogP4.77
Rot. Bonds5

About 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)butan-1-one

1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)butan-1-one (PubChem CID 43905979) has the molecular formula C23H29ClN2O2 and a molecular weight of 400.95 g/mol. Its IUPAC name is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)butan-1-one.

Molecular Properties

Compound Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)butan-1-one
PubChem CID43905979
Molecular FormulaC23H29ClN2O2
Molecular Weight400.95 g/mol
Exact Mass400.19
IUPAC Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)butan-1-one
SMILESCCC(Oc1cc(C)ccc1C)C(=O)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C23H29ClN2O2/c1-5-21(28-22-14-16(2)6-7-18(22)4)23(27)26-12-10-25(11-13-26)20-15-19(24)9-8-17(20)3/h6-9,14-15,21H,5,10-13H2,1-4H3
InChIKeyQQQXBQYUWIDWKO-UHFFFAOYSA-N
XLogP4.77
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)butan-1-one with MolForge

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Related Compounds

1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(2,4-dimethylphenoxy)butan-1-one
CID 132661393
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)butan-1-one
CID 38016294
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)butan-1-one
CID 38000480
1-[(2S)-2-(2,5-dimethylphenoxy)butanoyl]piperidine-4-carboxamide
CID 92682966
(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylbutan-1-one
CID 28572840
(2R)-2-(2,5-dimethylphenoxy)-1-[(3S)-3-methylpiperidin-1-yl]butan-1-one
CID 92676689
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
N-[(2R)-butan-2-yl]-4-(5-chloro-2-methylphenyl)piperazine-1-carboxamide
CID 51386952
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethylphenoxy)butan-1-one
CID 92686007
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)butan-1-one
CID 92672498
(5-chloro-2-methoxyphenyl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 71822598
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(3-methylphenoxy)butan-1-one
CID 28633499

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)butan-1-one?
The IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)butan-1-one (CID 43905979) is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)butan-1-one.
What is the SMILES notation for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)butan-1-one?
The canonical SMILES for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)butan-1-one is CCC(Oc1cc(C)ccc1C)C(=O)N1CCN(c2cc(Cl)ccc2C)CC1.
What is the InChIKey of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)butan-1-one?
The InChIKey is QQQXBQYUWIDWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O2/c1-5-21(28-22-14-16(2)6-7-18(22)4)23(27)26-12-10-25(11-13-26)20-15-19(24)9-8-17(20)3/h6-9,14-15,21H,5,10-13H2,1-4H3.
What are the key properties of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)butan-1-one?
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)butan-1-one has a molecular weight of 400.95 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)butan-1-one is sourced from PubChem (CID 43905979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).