(4-benzhydrylpiperazin-4-ium-1-yl)-(3,5-dimethyl-1-benzofuran-2-yl)methanone

C28H29N2O2+ — CID 6979917

IUPAC(4-benzhydrylpiperazin-4-ium-1-yl)-(3,5-dimethyl-1-benzofuran-2-yl)methanone
SMILESCc1ccc2oc(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c(C)c2c1
InChIInChI=1S/C28H28N2O2/c1-20-13-14-25-24(19-20)21(2)27(32-25)28(31)30-17-15-29(16-18-30)26(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,19,26H,15-18H2,1-2H3/p+1
InChIKeyCIRVSMFDWGCVHD-UHFFFAOYSA-O
MW425.55 g/mol
LogP4.18
Rot. Bonds4

About (4-benzhydrylpiperazin-4-ium-1-yl)-(3,5-dimethyl-1-benzofuran-2-yl)methanone

(4-benzhydrylpiperazin-4-ium-1-yl)-(3,5-dimethyl-1-benzofuran-2-yl)methanone (PubChem CID 6979917) has the molecular formula C28H29N2O2+ and a molecular weight of 425.55 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-4-ium-1-yl)-(3,5-dimethyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-4-ium-1-yl)-(3,5-dimethyl-1-benzofuran-2-yl)methanone
PubChem CID6979917
Molecular FormulaC28H29N2O2+
Molecular Weight425.55 g/mol
Exact Mass425.22
IUPAC Name(4-benzhydrylpiperazin-4-ium-1-yl)-(3,5-dimethyl-1-benzofuran-2-yl)methanone
SMILESCc1ccc2oc(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c(C)c2c1
InChIInChI=1S/C28H28N2O2/c1-20-13-14-25-24(19-20)21(2)27(32-25)28(31)30-17-15-29(16-18-30)26(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,19,26H,15-18H2,1-2H3/p+1
InChIKeyCIRVSMFDWGCVHD-UHFFFAOYSA-O
XLogP4.18
TPSA37.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4-benzhydrylpiperazin-4-ium-1-yl)-(3,5-dimethyl-1-benzofuran-2-yl)methanone with MolForge

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Related Compounds

(4-benzhydrylpiperazin-4-ium-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
CID 7066709
(4-benzhydrylpiperazin-4-ium-1-yl)-(3-methyl-1,2-oxazol-5-yl)methanone
CID 7452862
pyridin-3-yl 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate
CID 58417838
(4-benzhydrylpiperazin-4-ium-1-yl)-(1,5-dimethylpyrazol-3-yl)methanone
CID 7221591
(3,5-dimethyl-1-benzofuran-2-yl)-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 91946326
tert-butyl 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepane-1-carboxylate
CID 95752677
1-(3,5-dimethyl-1-benzofuran-2-yl)ethanone
CID 15841993
1-[4-(3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]ethanone
CID 24686604
(3-methyl-1-benzofuran-2-yl)-piperidin-1-ylmethanone
CID 768762
(3,5-dimethyl-1-benzofuran-2-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95749888
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 7661856
(4-benzyl-1,4-diazepan-1-yl)-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 18157497

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-4-ium-1-yl)-(3,5-dimethyl-1-benzofuran-2-yl)methanone?
The IUPAC name of (4-benzhydrylpiperazin-4-ium-1-yl)-(3,5-dimethyl-1-benzofuran-2-yl)methanone (CID 6979917) is (4-benzhydrylpiperazin-4-ium-1-yl)-(3,5-dimethyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-4-ium-1-yl)-(3,5-dimethyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for (4-benzhydrylpiperazin-4-ium-1-yl)-(3,5-dimethyl-1-benzofuran-2-yl)methanone is Cc1ccc2oc(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c(C)c2c1.
What is the InChIKey of (4-benzhydrylpiperazin-4-ium-1-yl)-(3,5-dimethyl-1-benzofuran-2-yl)methanone?
The InChIKey is CIRVSMFDWGCVHD-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H28N2O2/c1-20-13-14-25-24(19-20)21(2)27(32-25)28(31)30-17-15-29(16-18-30)26(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,19,26H,15-18H2,1-2H3/p+1.
What are the key properties of (4-benzhydrylpiperazin-4-ium-1-yl)-(3,5-dimethyl-1-benzofuran-2-yl)methanone?
(4-benzhydrylpiperazin-4-ium-1-yl)-(3,5-dimethyl-1-benzofuran-2-yl)methanone has a molecular weight of 425.55 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-4-ium-1-yl)-(3,5-dimethyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 6979917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).