[3-acetyloxy-4-[4-(4-methylphenyl)piperazin-1-yl]butyl] acetate;ethane

C21H34N2O4 — CID 142479446

IUPAC[3-acetyloxy-4-[4-(4-methylphenyl)piperazin-1-yl]butyl] acetate;ethane
SMILESCC.CC(=O)OCCC(CN1CCN(c2ccc(C)cc2)CC1)OC(C)=O
InChIInChI=1S/C19H28N2O4.C2H6/c1-15-4-6-18(7-5-15)21-11-9-20(10-12-21)14-19(25-17(3)23)8-13-24-16(2)22;1-2/h4-7,19H,8-14H2,1-3H3;1-2H3
InChIKeyAAFRZGIINSGLRT-UHFFFAOYSA-N
MW378.51 g/mol
LogP3.03
Rot. Bonds7

About [3-acetyloxy-4-[4-(4-methylphenyl)piperazin-1-yl]butyl] acetate;ethane

[3-acetyloxy-4-[4-(4-methylphenyl)piperazin-1-yl]butyl] acetate;ethane (PubChem CID 142479446) has the molecular formula C21H34N2O4 and a molecular weight of 378.51 g/mol. Its IUPAC name is [3-acetyloxy-4-[4-(4-methylphenyl)piperazin-1-yl]butyl] acetate;ethane.

Molecular Properties

Compound Name[3-acetyloxy-4-[4-(4-methylphenyl)piperazin-1-yl]butyl] acetate;ethane
PubChem CID142479446
Molecular FormulaC21H34N2O4
Molecular Weight378.51 g/mol
Exact Mass378.25
IUPAC Name[3-acetyloxy-4-[4-(4-methylphenyl)piperazin-1-yl]butyl] acetate;ethane
SMILESCC.CC(=O)OCCC(CN1CCN(c2ccc(C)cc2)CC1)OC(C)=O
InChIInChI=1S/C19H28N2O4.C2H6/c1-15-4-6-18(7-5-15)21-11-9-20(10-12-21)14-19(25-17(3)23)8-13-24-16(2)22;1-2/h4-7,19H,8-14H2,1-3H3;1-2H3
InChIKeyAAFRZGIINSGLRT-UHFFFAOYSA-N
XLogP3.03
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-methylphenyl)piperazin-1-yl]acetamide
CID 69030139
3-[4-(4-methylphenyl)piperazin-1-yl]propane-1,2-diol
CID 71329061
[(3R)-3-acetyloxy-4-bromobutyl] acetate
CID 87749415
butyl 4-[4-(4-methylphenyl)piperazin-1-yl]-3-piperidin-1-ylbutanoate
CID 168791951
1-(4-methylphenyl)-2-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 51363194
1-(2,2-diphenylethyl)-4-(4-methylphenyl)piperazine
CID 90145475
1-[4-(4-methylphenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 44785164
[1-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-yl] acetate
CID 13304595
1-[(Z)-2-methylbut-2-enyl]-4-(4-methylphenyl)piperazine
CID 782041
ethane;2-hydroxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 177161968
(3R)-5-acetyloxy-3-(4-methylphenyl)pentanoic acid
CID 51050765
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 8669631

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-4-[4-(4-methylphenyl)piperazin-1-yl]butyl] acetate;ethane?
The IUPAC name of [3-acetyloxy-4-[4-(4-methylphenyl)piperazin-1-yl]butyl] acetate;ethane (CID 142479446) is [3-acetyloxy-4-[4-(4-methylphenyl)piperazin-1-yl]butyl] acetate;ethane.
What is the SMILES notation for [3-acetyloxy-4-[4-(4-methylphenyl)piperazin-1-yl]butyl] acetate;ethane?
The canonical SMILES for [3-acetyloxy-4-[4-(4-methylphenyl)piperazin-1-yl]butyl] acetate;ethane is CC.CC(=O)OCCC(CN1CCN(c2ccc(C)cc2)CC1)OC(C)=O.
What is the InChIKey of [3-acetyloxy-4-[4-(4-methylphenyl)piperazin-1-yl]butyl] acetate;ethane?
The InChIKey is AAFRZGIINSGLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4.C2H6/c1-15-4-6-18(7-5-15)21-11-9-20(10-12-21)14-19(25-17(3)23)8-13-24-16(2)22;1-2/h4-7,19H,8-14H2,1-3H3;1-2H3.
What are the key properties of [3-acetyloxy-4-[4-(4-methylphenyl)piperazin-1-yl]butyl] acetate;ethane?
[3-acetyloxy-4-[4-(4-methylphenyl)piperazin-1-yl]butyl] acetate;ethane has a molecular weight of 378.51 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-4-[4-(4-methylphenyl)piperazin-1-yl]butyl] acetate;ethane is sourced from PubChem (CID 142479446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).