[4-(ethoxymethyl)-1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperazin-2-yl]methyl methyl carbonate

C20H31N3O6 — CID 170003399

IUPAC[4-(ethoxymethyl)-1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperazin-2-yl]methyl methyl carbonate
SMILESCCOCN1CCN(CC(=O)NCc2ccc(OC)cc2)C(COC(=O)OC)C1
InChIInChI=1S/C20H31N3O6/c1-4-28-15-22-9-10-23(17(12-22)14-29-20(25)27-3)13-19(24)21-11-16-5-7-18(26-2)8-6-16/h5-8,17H,4,9-15H2,1-3H3,(H,21,24)
InChIKeySWEHZNZUGIHKJV-UHFFFAOYSA-N
MW409.48 g/mol
LogP1.07
Rot. Bonds10

About [4-(ethoxymethyl)-1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperazin-2-yl]methyl methyl carbonate

[4-(ethoxymethyl)-1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperazin-2-yl]methyl methyl carbonate (PubChem CID 170003399) has the molecular formula C20H31N3O6 and a molecular weight of 409.48 g/mol. Its IUPAC name is [4-(ethoxymethyl)-1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperazin-2-yl]methyl methyl carbonate.

Molecular Properties

Compound Name[4-(ethoxymethyl)-1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperazin-2-yl]methyl methyl carbonate
PubChem CID170003399
Molecular FormulaC20H31N3O6
Molecular Weight409.48 g/mol
Exact Mass409.22
IUPAC Name[4-(ethoxymethyl)-1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperazin-2-yl]methyl methyl carbonate
SMILESCCOCN1CCN(CC(=O)NCc2ccc(OC)cc2)C(COC(=O)OC)C1
InChIInChI=1S/C20H31N3O6/c1-4-28-15-22-9-10-23(17(12-22)14-29-20(25)27-3)13-19(24)21-11-16-5-7-18(26-2)8-6-16/h5-8,17H,4,9-15H2,1-3H3,(H,21,24)
InChIKeySWEHZNZUGIHKJV-UHFFFAOYSA-N
XLogP1.07
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 8583381
2-(4-acetylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 8904372
2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 128986693
N-[(4-methoxyphenyl)methyl]-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 8903596
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 8853855
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 51080554
N-[[4-(ethoxymethyl)phenyl]methyl]-2-(2-ethylpiperidin-1-yl)acetamide
CID 87012423
2-amino-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]pentanamide
CID 119305831
N-[(4-methoxyphenyl)methyl]-2-(4-phenacylpiperazin-1-yl)acetamide;hydrochloride
CID 141035311
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 120762151
N-[(4-fluorophenyl)methyl]-2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]acetamide
CID 17402111
N-[(4-fluorophenyl)methyl]-2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]acetamide
CID 136580152

Frequently Asked Questions

What is the IUPAC name of [4-(ethoxymethyl)-1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperazin-2-yl]methyl methyl carbonate?
The IUPAC name of [4-(ethoxymethyl)-1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperazin-2-yl]methyl methyl carbonate (CID 170003399) is [4-(ethoxymethyl)-1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperazin-2-yl]methyl methyl carbonate.
What is the SMILES notation for [4-(ethoxymethyl)-1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperazin-2-yl]methyl methyl carbonate?
The canonical SMILES for [4-(ethoxymethyl)-1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperazin-2-yl]methyl methyl carbonate is CCOCN1CCN(CC(=O)NCc2ccc(OC)cc2)C(COC(=O)OC)C1.
What is the InChIKey of [4-(ethoxymethyl)-1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperazin-2-yl]methyl methyl carbonate?
The InChIKey is SWEHZNZUGIHKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O6/c1-4-28-15-22-9-10-23(17(12-22)14-29-20(25)27-3)13-19(24)21-11-16-5-7-18(26-2)8-6-16/h5-8,17H,4,9-15H2,1-3H3,(H,21,24).
What are the key properties of [4-(ethoxymethyl)-1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperazin-2-yl]methyl methyl carbonate?
[4-(ethoxymethyl)-1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperazin-2-yl]methyl methyl carbonate has a molecular weight of 409.48 g/mol, XLogP of 1.07, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethoxymethyl)-1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperazin-2-yl]methyl methyl carbonate is sourced from PubChem (CID 170003399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).