1-(7-chloro-1-benzofuran-2-yl)-2-(1,4-dimethylpiperazin-2-yl)ethanol

C16H21ClN2O2 — CID 114727163

IUPAC1-(7-chloro-1-benzofuran-2-yl)-2-(1,4-dimethylpiperazin-2-yl)ethanol
SMILESCN1CCN(C)C(CC(O)c2cc3cccc(Cl)c3o2)C1
InChIInChI=1S/C16H21ClN2O2/c1-18-6-7-19(2)12(10-18)9-14(20)15-8-11-4-3-5-13(17)16(11)21-15/h3-5,8,12,14,20H,6-7,9-10H2,1-2H3
InChIKeyYOVUBSRJKSPHJX-UHFFFAOYSA-N
MW308.81 g/mol
LogP2.76
Rot. Bonds3

About 1-(7-chloro-1-benzofuran-2-yl)-2-(1,4-dimethylpiperazin-2-yl)ethanol

1-(7-chloro-1-benzofuran-2-yl)-2-(1,4-dimethylpiperazin-2-yl)ethanol (PubChem CID 114727163) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is 1-(7-chloro-1-benzofuran-2-yl)-2-(1,4-dimethylpiperazin-2-yl)ethanol.

Molecular Properties

Compound Name1-(7-chloro-1-benzofuran-2-yl)-2-(1,4-dimethylpiperazin-2-yl)ethanol
PubChem CID114727163
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name1-(7-chloro-1-benzofuran-2-yl)-2-(1,4-dimethylpiperazin-2-yl)ethanol
SMILESCN1CCN(C)C(CC(O)c2cc3cccc(Cl)c3o2)C1
InChIInChI=1S/C16H21ClN2O2/c1-18-6-7-19(2)12(10-18)9-14(20)15-8-11-4-3-5-13(17)16(11)21-15/h3-5,8,12,14,20H,6-7,9-10H2,1-2H3
InChIKeyYOVUBSRJKSPHJX-UHFFFAOYSA-N
XLogP2.76
TPSA39.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(7-chloro-1-benzofuran-2-yl)-(1,4-dimethylpiperazin-2-yl)methanol
CID 114726954
1-(7-chloro-1-benzofuran-2-yl)-2-(1,4-dimethylpiperazin-2-yl)ethanone
CID 114725938
1-(7-chloro-1-benzofuran-2-yl)-3-(dimethylamino)propan-1-ol
CID 114727142
[1-(1-benzofuran-2-yl)-2-(1,4-dimethylpiperazin-2-yl)ethyl]hydrazine
CID 105260307
1-(7-chloro-1-benzofuran-2-yl)-3-methylpentan-1-ol
CID 115837469
(7-chloro-1-benzofuran-2-yl)-(4-propan-2-ylcyclohexyl)methanol
CID 114726690
1-(7-chloro-1-benzofuran-2-yl)-4-ethoxybutan-1-ol
CID 105130466
(7-chloro-1-benzofuran-2-yl)-cyclopentylmethanol
CID 114723689
2-(1,4-dimethylpiperazin-2-yl)-1-(2-propylpyrazol-3-yl)ethanol
CID 115414903
1-(7-chloro-1-benzofuran-2-yl)-2-methylpropan-1-ol
CID 65426322
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,4-dimethylpiperazin-2-yl)ethanol
CID 115414925
2-(1,4-dimethylpiperazin-2-yl)-1-thiophen-3-ylethanol
CID 115414917

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-1-benzofuran-2-yl)-2-(1,4-dimethylpiperazin-2-yl)ethanol?
The IUPAC name of 1-(7-chloro-1-benzofuran-2-yl)-2-(1,4-dimethylpiperazin-2-yl)ethanol (CID 114727163) is 1-(7-chloro-1-benzofuran-2-yl)-2-(1,4-dimethylpiperazin-2-yl)ethanol.
What is the SMILES notation for 1-(7-chloro-1-benzofuran-2-yl)-2-(1,4-dimethylpiperazin-2-yl)ethanol?
The canonical SMILES for 1-(7-chloro-1-benzofuran-2-yl)-2-(1,4-dimethylpiperazin-2-yl)ethanol is CN1CCN(C)C(CC(O)c2cc3cccc(Cl)c3o2)C1.
What is the InChIKey of 1-(7-chloro-1-benzofuran-2-yl)-2-(1,4-dimethylpiperazin-2-yl)ethanol?
The InChIKey is YOVUBSRJKSPHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c1-18-6-7-19(2)12(10-18)9-14(20)15-8-11-4-3-5-13(17)16(11)21-15/h3-5,8,12,14,20H,6-7,9-10H2,1-2H3.
What are the key properties of 1-(7-chloro-1-benzofuran-2-yl)-2-(1,4-dimethylpiperazin-2-yl)ethanol?
1-(7-chloro-1-benzofuran-2-yl)-2-(1,4-dimethylpiperazin-2-yl)ethanol has a molecular weight of 308.81 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-1-benzofuran-2-yl)-2-(1,4-dimethylpiperazin-2-yl)ethanol is sourced from PubChem (CID 114727163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).