ethane;methyl 4-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-oxopropyl]-3-methylbenzoate

C26H46N2O3 — CID 143188653

IUPACethane;methyl 4-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-oxopropyl]-3-methylbenzoate
SMILESCC.CC.COC(=O)c1ccc(CCC(=O)N2CCN(CCC(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C22H34N2O3.2C2H6/c1-17-16-19(21(26)27-5)7-6-18(17)8-9-20(25)24-14-12-23(13-15-24)11-10-22(2,3)4;2*1-2/h6-7,16H,8-15H2,1-5H3;2*1-2H3
InChIKeyYETVHQRPMFAXOS-UHFFFAOYSA-N
MW434.67 g/mol
LogP5.35
Rot. Bonds6

About ethane;methyl 4-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-oxopropyl]-3-methylbenzoate

ethane;methyl 4-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-oxopropyl]-3-methylbenzoate (PubChem CID 143188653) has the molecular formula C26H46N2O3 and a molecular weight of 434.67 g/mol. Its IUPAC name is ethane;methyl 4-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-oxopropyl]-3-methylbenzoate.

Molecular Properties

Compound Nameethane;methyl 4-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-oxopropyl]-3-methylbenzoate
PubChem CID143188653
Molecular FormulaC26H46N2O3
Molecular Weight434.67 g/mol
Exact Mass434.35
IUPAC Nameethane;methyl 4-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-oxopropyl]-3-methylbenzoate
SMILESCC.CC.COC(=O)c1ccc(CCC(=O)N2CCN(CCC(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C22H34N2O3.2C2H6/c1-17-16-19(21(26)27-5)7-6-18(17)8-9-20(25)24-14-12-23(13-15-24)11-10-22(2,3)4;2*1-2/h6-7,16H,8-15H2,1-5H3;2*1-2H3
InChIKeyYETVHQRPMFAXOS-UHFFFAOYSA-N
XLogP5.35
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.67
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-acetyl-2-methylphenyl)-1-[4-(3,3-dimethylbutyl)piperazin-1-yl]butan-1-one
CID 129209118
3-(2-aminophenyl)-1-[4-(3,3-dimethylbutyl)piperazin-1-yl]propan-1-one
CID 120612625
1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-phenylbutan-1-one
CID 60539533
1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione
CID 55906191
tert-butyl 4-(4-methoxycarbonyl-2-methylphenyl)piperazine-1-carboxylate
CID 67048475
1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 55905804
methyl 4-(3-chloropropyl)-3-methylbenzoate
CID 134635129
methyl 4-[(dimethylamino)methyl]-3-methylbenzoate
CID 69299966
tert-butyl 4-[(4-but-2-en-2-yl-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 123222957
methyl 4-methyl-3-[methyl-(2-oxo-2-piperazin-1-ylethyl)sulfamoyl]benzoate;hydrochloride
CID 119967573
methyl 3-[2-(aziridin-1-yl)ethylsulfamoyl]-4-methylbenzoate
CID 170563671
methyl 4-(2-chlorosulfonylethyl)-3-methylbenzoate
CID 86672795

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-oxopropyl]-3-methylbenzoate?
The IUPAC name of ethane;methyl 4-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-oxopropyl]-3-methylbenzoate (CID 143188653) is ethane;methyl 4-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-oxopropyl]-3-methylbenzoate.
What is the SMILES notation for ethane;methyl 4-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-oxopropyl]-3-methylbenzoate?
The canonical SMILES for ethane;methyl 4-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-oxopropyl]-3-methylbenzoate is CC.CC.COC(=O)c1ccc(CCC(=O)N2CCN(CCC(C)(C)C)CC2)c(C)c1.
What is the InChIKey of ethane;methyl 4-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-oxopropyl]-3-methylbenzoate?
The InChIKey is YETVHQRPMFAXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O3.2C2H6/c1-17-16-19(21(26)27-5)7-6-18(17)8-9-20(25)24-14-12-23(13-15-24)11-10-22(2,3)4;2*1-2/h6-7,16H,8-15H2,1-5H3;2*1-2H3.
What are the key properties of ethane;methyl 4-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-oxopropyl]-3-methylbenzoate?
ethane;methyl 4-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-oxopropyl]-3-methylbenzoate has a molecular weight of 434.67 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-oxopropyl]-3-methylbenzoate is sourced from PubChem (CID 143188653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).