4-(4-benzylpiperidin-1-ium-1-yl)-2-methyl-[1]benzofuro[3,2-d]pyrimidine chloride

C23H24ClN3O — CID 44662132

IUPAC4-(4-benzylpiperidin-1-ium-1-yl)-2-methyl-[1]benzofuro[3,2-d]pyrimidine chloride
SMILESCc1nc([NH+]2CCC(Cc3ccccc3)CC2)c2oc3ccccc3c2n1.[Cl-]
InChIInChI=1S/C23H23N3O.ClH/c1-16-24-21-19-9-5-6-10-20(19)27-22(21)23(25-16)26-13-11-18(12-14-26)15-17-7-3-2-4-8-17;/h2-10,18H,11-15H2,1H3;1H
InChIKeyLEWIJGCMZFAUIB-UHFFFAOYSA-N
MW393.92 g/mol
LogP0.86
Rot. Bonds3

About 4-(4-benzylpiperidin-1-ium-1-yl)-2-methyl-[1]benzofuro[3,2-d]pyrimidine chloride

4-(4-benzylpiperidin-1-ium-1-yl)-2-methyl-[1]benzofuro[3,2-d]pyrimidine chloride (PubChem CID 44662132) has the molecular formula C23H24ClN3O and a molecular weight of 393.92 g/mol. Its IUPAC name is 4-(4-benzylpiperidin-1-ium-1-yl)-2-methyl-[1]benzofuro[3,2-d]pyrimidine chloride.

Molecular Properties

Compound Name4-(4-benzylpiperidin-1-ium-1-yl)-2-methyl-[1]benzofuro[3,2-d]pyrimidine chloride
PubChem CID44662132
Molecular FormulaC23H24ClN3O
Molecular Weight393.92 g/mol
Exact Mass393.16
IUPAC Name4-(4-benzylpiperidin-1-ium-1-yl)-2-methyl-[1]benzofuro[3,2-d]pyrimidine chloride
SMILESCc1nc([NH+]2CCC(Cc3ccccc3)CC2)c2oc3ccccc3c2n1.[Cl-]
InChIInChI=1S/C23H23N3O.ClH/c1-16-24-21-19-9-5-6-10-20(19)27-22(21)23(25-16)26-13-11-18(12-14-26)15-17-7-3-2-4-8-17;/h2-10,18H,11-15H2,1H3;1H
InChIKeyLEWIJGCMZFAUIB-UHFFFAOYSA-N
XLogP0.86
TPSA43.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperidin-1-ium-1-yl)-2-methyl-[1]benzofuro[3,2-d]pyrimidine chloride?
The IUPAC name of 4-(4-benzylpiperidin-1-ium-1-yl)-2-methyl-[1]benzofuro[3,2-d]pyrimidine chloride (CID 44662132) is 4-(4-benzylpiperidin-1-ium-1-yl)-2-methyl-[1]benzofuro[3,2-d]pyrimidine chloride.
What is the SMILES notation for 4-(4-benzylpiperidin-1-ium-1-yl)-2-methyl-[1]benzofuro[3,2-d]pyrimidine chloride?
The canonical SMILES for 4-(4-benzylpiperidin-1-ium-1-yl)-2-methyl-[1]benzofuro[3,2-d]pyrimidine chloride is Cc1nc([NH+]2CCC(Cc3ccccc3)CC2)c2oc3ccccc3c2n1.[Cl-].
What is the InChIKey of 4-(4-benzylpiperidin-1-ium-1-yl)-2-methyl-[1]benzofuro[3,2-d]pyrimidine chloride?
The InChIKey is LEWIJGCMZFAUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O.ClH/c1-16-24-21-19-9-5-6-10-20(19)27-22(21)23(25-16)26-13-11-18(12-14-26)15-17-7-3-2-4-8-17;/h2-10,18H,11-15H2,1H3;1H.
What are the key properties of 4-(4-benzylpiperidin-1-ium-1-yl)-2-methyl-[1]benzofuro[3,2-d]pyrimidine chloride?
4-(4-benzylpiperidin-1-ium-1-yl)-2-methyl-[1]benzofuro[3,2-d]pyrimidine chloride has a molecular weight of 393.92 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperidin-1-ium-1-yl)-2-methyl-[1]benzofuro[3,2-d]pyrimidine chloride is sourced from PubChem (CID 44662132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).