ethyl 3-methoxy-4-[(4-methylpiperazin-1-yl)methoxy]benzoate

C16H24N2O4 — CID 139983317

IUPACethyl 3-methoxy-4-[(4-methylpiperazin-1-yl)methoxy]benzoate
SMILESCCOC(=O)c1ccc(OCN2CCN(C)CC2)c(OC)c1
InChIInChI=1S/C16H24N2O4/c1-4-21-16(19)13-5-6-14(15(11-13)20-3)22-12-18-9-7-17(2)8-10-18/h5-6,11H,4,7-10,12H2,1-3H3
InChIKeyAYNQBHSKGPQGOF-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.46
Rot. Bonds6

About ethyl 3-methoxy-4-[(4-methylpiperazin-1-yl)methoxy]benzoate

ethyl 3-methoxy-4-[(4-methylpiperazin-1-yl)methoxy]benzoate (PubChem CID 139983317) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is ethyl 3-methoxy-4-[(4-methylpiperazin-1-yl)methoxy]benzoate.

Molecular Properties

Compound Nameethyl 3-methoxy-4-[(4-methylpiperazin-1-yl)methoxy]benzoate
PubChem CID139983317
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Nameethyl 3-methoxy-4-[(4-methylpiperazin-1-yl)methoxy]benzoate
SMILESCCOC(=O)c1ccc(OCN2CCN(C)CC2)c(OC)c1
InChIInChI=1S/C16H24N2O4/c1-4-21-16(19)13-5-6-14(15(11-13)20-3)22-12-18-9-7-17(2)8-10-18/h5-6,11H,4,7-10,12H2,1-3H3
InChIKeyAYNQBHSKGPQGOF-UHFFFAOYSA-N
XLogP1.46
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-ethoxycarbonyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate
CID 7311951
ethyl 3,4-diethoxybenzoate
CID 586407
1-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]ethanone;hydrochloride
CID 2992980
ethyl 3-methoxy-4-pentanoyloxybenzoate
CID 91527974
propyl 4-ethoxy-3-methoxybenzoate
CID 78907992
ethyl 4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 110368813
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811094
ethyl 2-(4-methylpiperazin-1-yl)pyridine-4-carboxylate
CID 2762483
1-(3-amino-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 82164279
ethyl 3-bromo-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 174549287
ethyl 3,4-bis(1-methoxyethoxy)benzoate
CID 68655330
ethanol;ethyl 4-hydroxy-3-methoxybenzoate;4-hydroxy-3-methoxybenzoic acid
CID 162180996

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methoxy-4-[(4-methylpiperazin-1-yl)methoxy]benzoate?
The IUPAC name of ethyl 3-methoxy-4-[(4-methylpiperazin-1-yl)methoxy]benzoate (CID 139983317) is ethyl 3-methoxy-4-[(4-methylpiperazin-1-yl)methoxy]benzoate.
What is the SMILES notation for ethyl 3-methoxy-4-[(4-methylpiperazin-1-yl)methoxy]benzoate?
The canonical SMILES for ethyl 3-methoxy-4-[(4-methylpiperazin-1-yl)methoxy]benzoate is CCOC(=O)c1ccc(OCN2CCN(C)CC2)c(OC)c1.
What is the InChIKey of ethyl 3-methoxy-4-[(4-methylpiperazin-1-yl)methoxy]benzoate?
The InChIKey is AYNQBHSKGPQGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-4-21-16(19)13-5-6-14(15(11-13)20-3)22-12-18-9-7-17(2)8-10-18/h5-6,11H,4,7-10,12H2,1-3H3.
What are the key properties of ethyl 3-methoxy-4-[(4-methylpiperazin-1-yl)methoxy]benzoate?
ethyl 3-methoxy-4-[(4-methylpiperazin-1-yl)methoxy]benzoate has a molecular weight of 308.38 g/mol, XLogP of 1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methoxy-4-[(4-methylpiperazin-1-yl)methoxy]benzoate is sourced from PubChem (CID 139983317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).