4-(4-chloro-3-methylphenoxy)-1-(3-methylpiperazin-1-yl)butan-1-one;hydrochloride

C16H24Cl2N2O2 — CID 119577495

IUPAC4-(4-chloro-3-methylphenoxy)-1-(3-methylpiperazin-1-yl)butan-1-one;hydrochloride
SMILESCc1cc(OCCCC(=O)N2CCNC(C)C2)ccc1Cl.Cl
InChIInChI=1S/C16H23ClN2O2.ClH/c1-12-10-14(5-6-15(12)17)21-9-3-4-16(20)19-8-7-18-13(2)11-19;/h5-6,10,13,18H,3-4,7-9,11H2,1-2H3;1H
InChIKeyMSKUZFKSQHNBCY-UHFFFAOYSA-N
MW347.29 g/mol
LogP3.05
Rot. Bonds5

About 4-(4-chloro-3-methylphenoxy)-1-(3-methylpiperazin-1-yl)butan-1-one;hydrochloride

4-(4-chloro-3-methylphenoxy)-1-(3-methylpiperazin-1-yl)butan-1-one;hydrochloride (PubChem CID 119577495) has the molecular formula C16H24Cl2N2O2 and a molecular weight of 347.29 g/mol. Its IUPAC name is 4-(4-chloro-3-methylphenoxy)-1-(3-methylpiperazin-1-yl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name4-(4-chloro-3-methylphenoxy)-1-(3-methylpiperazin-1-yl)butan-1-one;hydrochloride
PubChem CID119577495
Molecular FormulaC16H24Cl2N2O2
Molecular Weight347.29 g/mol
Exact Mass346.12
IUPAC Name4-(4-chloro-3-methylphenoxy)-1-(3-methylpiperazin-1-yl)butan-1-one;hydrochloride
SMILESCc1cc(OCCCC(=O)N2CCNC(C)C2)ccc1Cl.Cl
InChIInChI=1S/C16H23ClN2O2.ClH/c1-12-10-14(5-6-15(12)17)21-9-3-4-16(20)19-8-7-18-13(2)11-19;/h5-6,10,13,18H,3-4,7-9,11H2,1-2H3;1H
InChIKeyMSKUZFKSQHNBCY-UHFFFAOYSA-N
XLogP3.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one
CID 124611382
1-(3-methylpiperazin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one;hydrochloride
CID 119580785
1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-chloro-3-methylphenoxy)butan-1-one
CID 94485126
3-(3-methylphenoxy)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 65418099
3-(4-chloro-3-methylphenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 39418866
1-(3-methylpiperazin-1-yl)-3-(4-propoxyphenyl)propan-1-one;hydrochloride
CID 119579077
4-(4-chloro-3-methylphenoxy)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]butan-1-one
CID 134055781
3-(2,4-dimethylphenoxy)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 119578824
2-(4-chlorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 81426221
4-(4-chloro-3-methylphenoxy)-N-methyl-N-piperidin-4-ylbutanamide;hydrochloride
CID 119442076
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one
CID 119631922
(4-chloro-3-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 113397126

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methylphenoxy)-1-(3-methylpiperazin-1-yl)butan-1-one;hydrochloride?
The IUPAC name of 4-(4-chloro-3-methylphenoxy)-1-(3-methylpiperazin-1-yl)butan-1-one;hydrochloride (CID 119577495) is 4-(4-chloro-3-methylphenoxy)-1-(3-methylpiperazin-1-yl)butan-1-one;hydrochloride.
What is the SMILES notation for 4-(4-chloro-3-methylphenoxy)-1-(3-methylpiperazin-1-yl)butan-1-one;hydrochloride?
The canonical SMILES for 4-(4-chloro-3-methylphenoxy)-1-(3-methylpiperazin-1-yl)butan-1-one;hydrochloride is Cc1cc(OCCCC(=O)N2CCNC(C)C2)ccc1Cl.Cl.
What is the InChIKey of 4-(4-chloro-3-methylphenoxy)-1-(3-methylpiperazin-1-yl)butan-1-one;hydrochloride?
The InChIKey is MSKUZFKSQHNBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2.ClH/c1-12-10-14(5-6-15(12)17)21-9-3-4-16(20)19-8-7-18-13(2)11-19;/h5-6,10,13,18H,3-4,7-9,11H2,1-2H3;1H.
What are the key properties of 4-(4-chloro-3-methylphenoxy)-1-(3-methylpiperazin-1-yl)butan-1-one;hydrochloride?
4-(4-chloro-3-methylphenoxy)-1-(3-methylpiperazin-1-yl)butan-1-one;hydrochloride has a molecular weight of 347.29 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methylphenoxy)-1-(3-methylpiperazin-1-yl)butan-1-one;hydrochloride is sourced from PubChem (CID 119577495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).