4-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]butan-2-one;hydrochloride

C19H31ClN2O2 — CID 2993897

IUPAC4-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]butan-2-one;hydrochloride
SMILESCC(=O)CCc1ccc(OCCCCN2CCN(C)CC2)cc1.Cl
InChIInChI=1S/C19H30N2O2.ClH/c1-17(22)5-6-18-7-9-19(10-8-18)23-16-4-3-11-21-14-12-20(2)13-15-21;/h7-10H,3-6,11-16H2,1-2H3;1H
InChIKeyXYTADBVAEUFZLK-UHFFFAOYSA-N
MW354.92 g/mol
LogP3.04
Rot. Bonds9

About 4-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]butan-2-one;hydrochloride

4-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]butan-2-one;hydrochloride (PubChem CID 2993897) has the molecular formula C19H31ClN2O2 and a molecular weight of 354.92 g/mol. Its IUPAC name is 4-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]butan-2-one;hydrochloride.

Molecular Properties

Compound Name4-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]butan-2-one;hydrochloride
PubChem CID2993897
Molecular FormulaC19H31ClN2O2
Molecular Weight354.92 g/mol
Exact Mass354.21
IUPAC Name4-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]butan-2-one;hydrochloride
SMILESCC(=O)CCc1ccc(OCCCCN2CCN(C)CC2)cc1.Cl
InChIInChI=1S/C19H30N2O2.ClH/c1-17(22)5-6-18-7-9-19(10-8-18)23-16-4-3-11-21-14-12-20(2)13-15-21;/h7-10H,3-6,11-16H2,1-2H3;1H
InChIKeyXYTADBVAEUFZLK-UHFFFAOYSA-N
XLogP3.04
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.92
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-N-[3-[4-[3-(4-methylpiperazin-1-yl)propyl]phenoxy]propyl]acetamide
CID 23381116
4-(4-pentoxyphenyl)butan-2-one
CID 19885189
1-[3-(4-hexadecoxyphenyl)propyl]-4-methylpiperazine
CID 170862537
4-[4-(5-chloropentoxy)phenyl]butan-2-one
CID 43168524
methyl 4-[4-(3-oxobutyl)phenoxy]butanoate
CID 43378030
1-[4-(4-bromophenoxy)butyl]-4-methylpiperazine
CID 2267460
1-methyl-4-(5-phenoxypentyl)piperazine
CID 10515643
1-methyl-4-[4-(4-prop-2-enoxyphenoxy)butyl]piperazine
CID 2993561
4-[4-(3-methylsulfanylpropoxy)phenyl]butan-2-one
CID 115650921
6-[4-[3-[4-[(2R)-2-amino-3-methylbutanoyl]piperazin-1-yl]propoxy]phenyl]hexan-2-one
CID 70244839
N-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-ylidene]hydroxylamine
CID 76905275
1,3-bis[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one
CID 73346061

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]butan-2-one;hydrochloride?
The IUPAC name of 4-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]butan-2-one;hydrochloride (CID 2993897) is 4-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]butan-2-one;hydrochloride.
What is the SMILES notation for 4-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]butan-2-one;hydrochloride?
The canonical SMILES for 4-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]butan-2-one;hydrochloride is CC(=O)CCc1ccc(OCCCCN2CCN(C)CC2)cc1.Cl.
What is the InChIKey of 4-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]butan-2-one;hydrochloride?
The InChIKey is XYTADBVAEUFZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2.ClH/c1-17(22)5-6-18-7-9-19(10-8-18)23-16-4-3-11-21-14-12-20(2)13-15-21;/h7-10H,3-6,11-16H2,1-2H3;1H.
What are the key properties of 4-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]butan-2-one;hydrochloride?
4-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]butan-2-one;hydrochloride has a molecular weight of 354.92 g/mol, XLogP of 3.04, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]butan-2-one;hydrochloride is sourced from PubChem (CID 2993897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).