1-benzofuran-2-yl-(4-methylpiperazin-4-ium-1-yl)methanone

C14H17N2O2+ — CID 7640327

IUPAC1-benzofuran-2-yl-(4-methylpiperazin-4-ium-1-yl)methanone
SMILESC[NH+]1CCN(C(=O)c2cc3ccccc3o2)CC1
InChIInChI=1S/C14H16N2O2/c1-15-6-8-16(9-7-15)14(17)13-10-11-4-2-3-5-12(11)18-13/h2-5,10H,6-9H2,1H3/p+1
InChIKeyQMBLWECQKYCCTF-UHFFFAOYSA-O
MW245.30 g/mol
LogP0.40
Rot. Bonds1

About 1-benzofuran-2-yl-(4-methylpiperazin-4-ium-1-yl)methanone

1-benzofuran-2-yl-(4-methylpiperazin-4-ium-1-yl)methanone (PubChem CID 7640327) has the molecular formula C14H17N2O2+ and a molecular weight of 245.30 g/mol. Its IUPAC name is 1-benzofuran-2-yl-(4-methylpiperazin-4-ium-1-yl)methanone.

Molecular Properties

Compound Name1-benzofuran-2-yl-(4-methylpiperazin-4-ium-1-yl)methanone
PubChem CID7640327
Molecular FormulaC14H17N2O2+
Molecular Weight245.30 g/mol
Exact Mass245.13
IUPAC Name1-benzofuran-2-yl-(4-methylpiperazin-4-ium-1-yl)methanone
SMILESC[NH+]1CCN(C(=O)c2cc3ccccc3o2)CC1
InChIInChI=1S/C14H16N2O2/c1-15-6-8-16(9-7-15)14(17)13-10-11-4-2-3-5-12(11)18-13/h2-5,10H,6-9H2,1H3/p+1
InChIKeyQMBLWECQKYCCTF-UHFFFAOYSA-O
XLogP0.40
TPSA37.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4-(1-benzofuran-2-carbonyl)piperazine-1-carboxylate
CID 6457707
[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 166230750
1-benzofuran-2-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2707484
1-benzofuran-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403971
1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9180908
1-benzofuran-2-yl-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63248546
(3-aminoazetidin-1-yl)-(1-benzofuran-2-yl)methanone
CID 63755277
1-benzofuran-2-yl-[4-(chloromethyl)piperidin-1-yl]methanone
CID 55188193
1-benzofuran-2-yl-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 2575317
1-benzofuran-2-yl-[4-(4-chlorophenoxy)piperidin-1-yl]methanone
CID 53235473
N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-1-benzofuran-2-carboxamide
CID 2670112
(3-aminopyrrolidin-1-yl)-(1-benzofuran-2-yl)methanone;hydrochloride
CID 119482537

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-yl-(4-methylpiperazin-4-ium-1-yl)methanone?
The IUPAC name of 1-benzofuran-2-yl-(4-methylpiperazin-4-ium-1-yl)methanone (CID 7640327) is 1-benzofuran-2-yl-(4-methylpiperazin-4-ium-1-yl)methanone.
What is the SMILES notation for 1-benzofuran-2-yl-(4-methylpiperazin-4-ium-1-yl)methanone?
The canonical SMILES for 1-benzofuran-2-yl-(4-methylpiperazin-4-ium-1-yl)methanone is C[NH+]1CCN(C(=O)c2cc3ccccc3o2)CC1.
What is the InChIKey of 1-benzofuran-2-yl-(4-methylpiperazin-4-ium-1-yl)methanone?
The InChIKey is QMBLWECQKYCCTF-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H16N2O2/c1-15-6-8-16(9-7-15)14(17)13-10-11-4-2-3-5-12(11)18-13/h2-5,10H,6-9H2,1H3/p+1.
What are the key properties of 1-benzofuran-2-yl-(4-methylpiperazin-4-ium-1-yl)methanone?
1-benzofuran-2-yl-(4-methylpiperazin-4-ium-1-yl)methanone has a molecular weight of 245.30 g/mol, XLogP of 0.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-yl-(4-methylpiperazin-4-ium-1-yl)methanone is sourced from PubChem (CID 7640327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).