ethane;methanol;1-propyl-4-(2,2,5-trimethyl-3H-1-benzofuran-6-yl)piperazine

C21H38N2O2 — CID 145338536

IUPACethane;methanol;1-propyl-4-(2,2,5-trimethyl-3H-1-benzofuran-6-yl)piperazine
SMILESCC.CCCN1CCN(c2cc3c(cc2C)CC(C)(C)O3)CC1.CO
InChIInChI=1S/C18H28N2O.C2H6.CH4O/c1-5-6-19-7-9-20(10-8-19)16-12-17-15(11-14(16)2)13-18(3,4)21-17;2*1-2/h11-12H,5-10,13H2,1-4H3;1-2H3;2H,1H3
InChIKeyHPHFXIYMVXFKAU-UHFFFAOYSA-N
MW350.55 g/mol
LogP3.88
Rot. Bonds3

About ethane;methanol;1-propyl-4-(2,2,5-trimethyl-3H-1-benzofuran-6-yl)piperazine

ethane;methanol;1-propyl-4-(2,2,5-trimethyl-3H-1-benzofuran-6-yl)piperazine (PubChem CID 145338536) has the molecular formula C21H38N2O2 and a molecular weight of 350.55 g/mol. Its IUPAC name is ethane;methanol;1-propyl-4-(2,2,5-trimethyl-3H-1-benzofuran-6-yl)piperazine.

Molecular Properties

Compound Nameethane;methanol;1-propyl-4-(2,2,5-trimethyl-3H-1-benzofuran-6-yl)piperazine
PubChem CID145338536
Molecular FormulaC21H38N2O2
Molecular Weight350.55 g/mol
Exact Mass350.29
IUPAC Nameethane;methanol;1-propyl-4-(2,2,5-trimethyl-3H-1-benzofuran-6-yl)piperazine
SMILESCC.CCCN1CCN(c2cc3c(cc2C)CC(C)(C)O3)CC1.CO
InChIInChI=1S/C18H28N2O.C2H6.CH4O/c1-5-6-19-7-9-20(10-8-19)16-12-17-15(11-14(16)2)13-18(3,4)21-17;2*1-2/h11-12H,5-10,13H2,1-4H3;1-2H3;2H,1H3
InChIKeyHPHFXIYMVXFKAU-UHFFFAOYSA-N
XLogP3.88
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.55
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(5-amino-2,2-dimethyl-3H-1-benzofuran-6-yl)-4-fluoropiperidin-4-yl]methanol
CID 129284480
2,2-dimethyl-6-pyrrolidin-1-yl-3H-1-benzofuran-5-amine
CID 129298388
N,2,2-trimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-amine
CID 167038773
N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]formamide
CID 129298372
[5-amino-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3H-1-benzofuran-2-yl]methanol
CID 129298445
[1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)-4-fluoropiperidin-4-yl]methylcarbamic acid
CID 129284113
[1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)piperidin-4-yl]methanol
CID 129284023
1-(2-chloroethyl)-4-(2,4,5-trimethylphenyl)piperazine
CID 4741826
1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-4-[4-(2-chloro-6-methylphenyl)sulfanylbutyl]piperazine
CID 10184247
[2,2-dimethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-3H-1-benzofuran-5-yl]-methoxy-oxoazanium
CID 166004575
3-amino-N-[2,2-dimethyl-6-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide
CID 159352758
1-[2-(2,2-dimethyl-3H-1-benzofuran-6-yl)ethyl]piperazine
CID 117405680

Frequently Asked Questions

What is the IUPAC name of ethane;methanol;1-propyl-4-(2,2,5-trimethyl-3H-1-benzofuran-6-yl)piperazine?
The IUPAC name of ethane;methanol;1-propyl-4-(2,2,5-trimethyl-3H-1-benzofuran-6-yl)piperazine (CID 145338536) is ethane;methanol;1-propyl-4-(2,2,5-trimethyl-3H-1-benzofuran-6-yl)piperazine.
What is the SMILES notation for ethane;methanol;1-propyl-4-(2,2,5-trimethyl-3H-1-benzofuran-6-yl)piperazine?
The canonical SMILES for ethane;methanol;1-propyl-4-(2,2,5-trimethyl-3H-1-benzofuran-6-yl)piperazine is CC.CCCN1CCN(c2cc3c(cc2C)CC(C)(C)O3)CC1.CO.
What is the InChIKey of ethane;methanol;1-propyl-4-(2,2,5-trimethyl-3H-1-benzofuran-6-yl)piperazine?
The InChIKey is HPHFXIYMVXFKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O.C2H6.CH4O/c1-5-6-19-7-9-20(10-8-19)16-12-17-15(11-14(16)2)13-18(3,4)21-17;2*1-2/h11-12H,5-10,13H2,1-4H3;1-2H3;2H,1H3.
What are the key properties of ethane;methanol;1-propyl-4-(2,2,5-trimethyl-3H-1-benzofuran-6-yl)piperazine?
ethane;methanol;1-propyl-4-(2,2,5-trimethyl-3H-1-benzofuran-6-yl)piperazine has a molecular weight of 350.55 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanol;1-propyl-4-(2,2,5-trimethyl-3H-1-benzofuran-6-yl)piperazine is sourced from PubChem (CID 145338536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).