1-(3-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one;hydrochloride

C17H27ClN2O2 — CID 119577753

IUPAC1-(3-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one;hydrochloride
SMILESCC1CN(C(=O)CCCOCCc2ccccc2)CCN1.Cl
InChIInChI=1S/C17H26N2O2.ClH/c1-15-14-19(11-10-18-15)17(20)8-5-12-21-13-9-16-6-3-2-4-7-16;/h2-4,6-7,15,18H,5,8-14H2,1H3;1H
InChIKeyLMDBWJIEHYDOCY-UHFFFAOYSA-N
MW326.87 g/mol
LogP2.27
Rot. Bonds7

About 1-(3-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one;hydrochloride

1-(3-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one;hydrochloride (PubChem CID 119577753) has the molecular formula C17H27ClN2O2 and a molecular weight of 326.87 g/mol. Its IUPAC name is 1-(3-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(3-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one;hydrochloride
PubChem CID119577753
Molecular FormulaC17H27ClN2O2
Molecular Weight326.87 g/mol
Exact Mass326.18
IUPAC Name1-(3-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one;hydrochloride
SMILESCC1CN(C(=O)CCCOCCc2ccccc2)CCN1.Cl
InChIInChI=1S/C17H26N2O2.ClH/c1-15-14-19(11-10-18-15)17(20)8-5-12-21-13-9-16-6-3-2-4-7-16;/h2-4,6-7,15,18H,5,8-14H2,1H3;1H
InChIKeyLMDBWJIEHYDOCY-UHFFFAOYSA-N
XLogP2.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-methylpiperazin-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 119260845
1-(2-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one
CID 119471180
4-(2-phenylethoxy)-1-pyrrolidin-1-ylbutan-1-one
CID 87010718
1-(5-methyl-1,4-diazepan-1-yl)-3-phenylpropan-1-one
CID 82244369
1-[(3S,5R)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-4-(2-phenylethoxy)butan-1-one
CID 97023983
(3S)-1-[4-(2-phenylethoxy)butanoyl]piperidine-3-carboxamide
CID 95382682
1-(2-methyl-6-phenylmorpholin-4-yl)-4-(2-phenylethoxy)butan-1-one
CID 47914931
3-(4-methylphenyl)-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one
CID 81426214
1-(3-methylpiperazin-1-yl)-3-(2-phenylphenoxy)propan-1-one;hydrochloride
CID 119579309
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2-phenylethoxy)butan-1-one;hydrochloride
CID 120748525
1-(3-methylpiperazin-1-yl)-3-(4-propoxyphenyl)propan-1-one;hydrochloride
CID 119579077
1-[(2R)-2-benzylazetidin-1-yl]-4-(2-phenylethoxy)butan-1-one
CID 95787920

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one;hydrochloride?
The IUPAC name of 1-(3-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one;hydrochloride (CID 119577753) is 1-(3-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one;hydrochloride.
What is the SMILES notation for 1-(3-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one;hydrochloride?
The canonical SMILES for 1-(3-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one;hydrochloride is CC1CN(C(=O)CCCOCCc2ccccc2)CCN1.Cl.
What is the InChIKey of 1-(3-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one;hydrochloride?
The InChIKey is LMDBWJIEHYDOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2.ClH/c1-15-14-19(11-10-18-15)17(20)8-5-12-21-13-9-16-6-3-2-4-7-16;/h2-4,6-7,15,18H,5,8-14H2,1H3;1H.
What are the key properties of 1-(3-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one;hydrochloride?
1-(3-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one;hydrochloride has a molecular weight of 326.87 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one;hydrochloride is sourced from PubChem (CID 119577753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).