1-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]ethanone;hydrochloride

C18H29ClN2O3 — CID 2992980

IUPAC1-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]ethanone;hydrochloride
SMILESCOc1cc(C(C)=O)ccc1OCCCCN1CCN(C)CC1.Cl
InChIInChI=1S/C18H28N2O3.ClH/c1-15(21)16-6-7-17(18(14-16)22-3)23-13-5-4-8-20-11-9-19(2)10-12-20;/h6-7,14H,4-5,8-13H2,1-3H3;1H
InChIKeyWNBAXLNXDJDCSF-UHFFFAOYSA-N
MW356.89 g/mol
LogP2.73
Rot. Bonds8

About 1-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]ethanone;hydrochloride

1-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]ethanone;hydrochloride (PubChem CID 2992980) has the molecular formula C18H29ClN2O3 and a molecular weight of 356.89 g/mol. Its IUPAC name is 1-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]ethanone;hydrochloride
PubChem CID2992980
Molecular FormulaC18H29ClN2O3
Molecular Weight356.89 g/mol
Exact Mass356.19
IUPAC Name1-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]ethanone;hydrochloride
SMILESCOc1cc(C(C)=O)ccc1OCCCCN1CCN(C)CC1.Cl
InChIInChI=1S/C18H28N2O3.ClH/c1-15(21)16-6-7-17(18(14-16)22-3)23-13-5-4-8-20-11-9-19(2)10-12-20;/h6-7,14H,4-5,8-13H2,1-3H3;1H
InChIKeyWNBAXLNXDJDCSF-UHFFFAOYSA-N
XLogP2.73
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.89
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-methoxy-4-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]ethanone
CID 18925
1-[4-[3-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 154211827
6-(4-acetyl-2-methoxyphenoxy)hexan-2-one
CID 62029689
1-[3-methoxy-4-(3-methoxypropoxy)phenyl]ethanone
CID 60778711
1-[4-[3-[4-[bis(4-methoxyphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 14407126
1-[3-methoxy-4-(3-methylsulfonylpropoxy)phenyl]ethanone
CID 63191642
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-(4-acetyl-2-methoxyphenoxy)-N-[4-(4-methylpiperidin-1-yl)butyl]butanamide
CID 55743530
1-[4-[3-[4-(6-fluoroindazol-1-yl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 23362256
2-(4-acetyl-2-methoxyphenoxy)-N-(3-piperidin-1-ylpropyl)acetamide
CID 30540651
1-[3-methoxy-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone
CID 91376507

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]ethanone;hydrochloride?
The IUPAC name of 1-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]ethanone;hydrochloride (CID 2992980) is 1-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]ethanone;hydrochloride.
What is the SMILES notation for 1-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]ethanone;hydrochloride?
The canonical SMILES for 1-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]ethanone;hydrochloride is COc1cc(C(C)=O)ccc1OCCCCN1CCN(C)CC1.Cl.
What is the InChIKey of 1-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]ethanone;hydrochloride?
The InChIKey is WNBAXLNXDJDCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3.ClH/c1-15(21)16-6-7-17(18(14-16)22-3)23-13-5-4-8-20-11-9-19(2)10-12-20;/h6-7,14H,4-5,8-13H2,1-3H3;1H.
What are the key properties of 1-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]ethanone;hydrochloride?
1-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]ethanone;hydrochloride has a molecular weight of 356.89 g/mol, XLogP of 2.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]ethanone;hydrochloride is sourced from PubChem (CID 2992980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).