(5,6-dimethyl-1-benzofuran-2-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride

C16H21ClN2O2 — CID 119470319

IUPAC(5,6-dimethyl-1-benzofuran-2-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCc1cc2cc(C(=O)N3CCNCC3C)oc2cc1C.Cl
InChIInChI=1S/C16H20N2O2.ClH/c1-10-6-13-8-15(20-14(13)7-11(10)2)16(19)18-5-4-17-9-12(18)3;/h6-8,12,17H,4-5,9H2,1-3H3;1H
InChIKeyBONRYLPUKNJARO-UHFFFAOYSA-N
MW308.81 g/mol
LogP2.91
Rot. Bonds1

About (5,6-dimethyl-1-benzofuran-2-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride

(5,6-dimethyl-1-benzofuran-2-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 119470319) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is (5,6-dimethyl-1-benzofuran-2-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(5,6-dimethyl-1-benzofuran-2-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
PubChem CID119470319
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name(5,6-dimethyl-1-benzofuran-2-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCc1cc2cc(C(=O)N3CCNCC3C)oc2cc1C.Cl
InChIInChI=1S/C16H20N2O2.ClH/c1-10-6-13-8-15(20-14(13)7-11(10)2)16(19)18-5-4-17-9-12(18)3;/h6-8,12,17H,4-5,9H2,1-3H3;1H
InChIKeyBONRYLPUKNJARO-UHFFFAOYSA-N
XLogP2.91
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5,6-dimethyl-1-benzofuran-2-yl)-(2-methylpiperazin-1-yl)methanone
CID 119470320
(5,6-dimethyl-1-benzofuran-2-yl)-(2,3-dimethylpiperazin-1-yl)methanone
CID 120570438
(5-methylfuro[3,2-b]pyridin-2-yl)-(2-methylpiperazin-1-yl)methanone
CID 119473639
(5,6-dimethyl-1-benzofuran-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 71994586
2-methyl-5-(2-methylpiperazine-1-carbonyl)furan-3-sulfonamide
CID 119473665
(5-methylfuran-2-yl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82704923
[2-(aminomethyl)pyrrolidin-1-yl]-(5,6-dimethyl-1-benzofuran-2-yl)methanone;hydrochloride
CID 119631264
(2,5-dimethylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82704843
(4-aminopiperidin-1-yl)-(5,6-dimethyl-1-benzofuran-2-yl)methanone;hydrochloride
CID 119373219
(2,5-dimethylfuran-3-yl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82705081
(5-fluoro-2-methylphenyl)-(2-methylpiperazin-1-yl)methanone
CID 63047401
3-(2-methylpiperazine-1-carbonyl)chromen-2-one
CID 62672423

Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-1-benzofuran-2-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of (5,6-dimethyl-1-benzofuran-2-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride (CID 119470319) is (5,6-dimethyl-1-benzofuran-2-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for (5,6-dimethyl-1-benzofuran-2-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for (5,6-dimethyl-1-benzofuran-2-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride is Cc1cc2cc(C(=O)N3CCNCC3C)oc2cc1C.Cl.
What is the InChIKey of (5,6-dimethyl-1-benzofuran-2-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is BONRYLPUKNJARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2.ClH/c1-10-6-13-8-15(20-14(13)7-11(10)2)16(19)18-5-4-17-9-12(18)3;/h6-8,12,17H,4-5,9H2,1-3H3;1H.
What are the key properties of (5,6-dimethyl-1-benzofuran-2-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride?
(5,6-dimethyl-1-benzofuran-2-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 308.81 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dimethyl-1-benzofuran-2-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119470319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).