ethyl 6-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxohexanoate

C20H30N2O3 — CID 24725514

IUPACethyl 6-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxohexanoate
SMILESCCOC(=O)CCCCC(=O)c1ccccc1CN1CCN(C)CC1
InChIInChI=1S/C20H30N2O3/c1-3-25-20(24)11-7-6-10-19(23)18-9-5-4-8-17(18)16-22-14-12-21(2)13-15-22/h4-5,8-9H,3,6-7,10-16H2,1-2H3
InChIKeyQDCOTDKDXFOBKX-UHFFFAOYSA-N
MW346.47 g/mol
LogP2.74
Rot. Bonds9

About ethyl 6-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxohexanoate

ethyl 6-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxohexanoate (PubChem CID 24725514) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is ethyl 6-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxohexanoate.

Molecular Properties

Compound Nameethyl 6-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxohexanoate
PubChem CID24725514
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Nameethyl 6-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxohexanoate
SMILESCCOC(=O)CCCCC(=O)c1ccccc1CN1CCN(C)CC1
InChIInChI=1S/C20H30N2O3/c1-3-25-20(24)11-7-6-10-19(23)18-9-5-4-8-17(18)16-22-14-12-21(2)13-15-22/h4-5,8-9H,3,6-7,10-16H2,1-2H3
InChIKeyQDCOTDKDXFOBKX-UHFFFAOYSA-N
XLogP2.74
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.74
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

2-(methylamino)-1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 117408476
sodium 2-[(4-methylpiperazin-1-yl)methyl]benzoate
CID 139934477
1-[2-(aminomethyl)phenyl]-4-(4-butylpiperazin-1-yl)butan-1-one
CID 151007578
ethyl 4-[(2-carbamothioylphenyl)methyl]piperazine-1-carboxylate
CID 107877007
(3,4-dimethylphenyl)-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 24725485
(4-bromophenyl)-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 24725476
2-[(4-acetylpiperazin-1-yl)methyl]benzohydrazide
CID 63569716
ethyl 6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexanoate
CID 13101561
ethyl 4-(2-methylphenyl)-4-oxobutanoate
CID 24727317
(E)-3-[4-[(E)-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;dihydrochloride
CID 44819902
2-[(4-ethylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 24710954
2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]aniline
CID 12973962

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxohexanoate?
The IUPAC name of ethyl 6-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxohexanoate (CID 24725514) is ethyl 6-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxohexanoate.
What is the SMILES notation for ethyl 6-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxohexanoate?
The canonical SMILES for ethyl 6-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxohexanoate is CCOC(=O)CCCCC(=O)c1ccccc1CN1CCN(C)CC1.
What is the InChIKey of ethyl 6-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxohexanoate?
The InChIKey is QDCOTDKDXFOBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-3-25-20(24)11-7-6-10-19(23)18-9-5-4-8-17(18)16-22-14-12-21(2)13-15-22/h4-5,8-9H,3,6-7,10-16H2,1-2H3.
What are the key properties of ethyl 6-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxohexanoate?
ethyl 6-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxohexanoate has a molecular weight of 346.47 g/mol, XLogP of 2.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxohexanoate is sourced from PubChem (CID 24725514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).