N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

C24H30FN3O3+2 — CID 8972445

IUPACN-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCOc1ccc(F)cc1C[NH+]1CC[NH+](CC(=O)N[C@H](C)c2cc3ccccc3o2)CC1
InChIInChI=1S/C24H28FN3O3/c1-17(23-14-18-5-3-4-6-22(18)31-23)26-24(29)16-28-11-9-27(10-12-28)15-19-13-20(25)7-8-21(19)30-2/h3-8,13-14,17H,9-12,15-16H2,1-2H3,(H,26,29)/p+2/t17-/m1/s1
InChIKeyMMKAIEVJPWBJKW-QGZVFWFLSA-P
MW427.52 g/mol
LogP0.74
Rot. Bonds7

About N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8972445) has the molecular formula C24H30FN3O3+2 and a molecular weight of 427.52 g/mol. Its IUPAC name is N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID8972445
Molecular FormulaC24H30FN3O3+2
Molecular Weight427.52 g/mol
Exact Mass427.23
IUPAC NameN-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCOc1ccc(F)cc1C[NH+]1CC[NH+](CC(=O)N[C@H](C)c2cc3ccccc3o2)CC1
InChIInChI=1S/C24H28FN3O3/c1-17(23-14-18-5-3-4-6-22(18)31-23)26-24(29)16-28-11-9-27(10-12-28)15-19-13-20(25)7-8-21(19)30-2/h3-8,13-14,17H,9-12,15-16H2,1-2H3,(H,26,29)/p+2/t17-/m1/s1
InChIKeyMMKAIEVJPWBJKW-QGZVFWFLSA-P
XLogP0.74
TPSA60.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436447
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436461
2-(azocan-1-ium-1-yl)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]acetamide
CID 8680030
methyl (2R,3R)-2-[[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate
CID 8972318
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 9436485
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]acetamide
CID 9131416
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylbutyl]acetamide
CID 8749915
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(2-bromo-4,5-dimethoxyphenyl)acetamide
CID 9368689
N-[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 26005805
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(4-methoxyphenyl)acetamide
CID 9366106
ethyl 1-[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8773021
N-(4-acetamidophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436183

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 8972445) is N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is COc1ccc(F)cc1C[NH+]1CC[NH+](CC(=O)N[C@H](C)c2cc3ccccc3o2)CC1.
What is the InChIKey of N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is MMKAIEVJPWBJKW-QGZVFWFLSA-P. The full InChI is InChI=1S/C24H28FN3O3/c1-17(23-14-18-5-3-4-6-22(18)31-23)26-24(29)16-28-11-9-27(10-12-28)15-19-13-20(25)7-8-21(19)30-2/h3-8,13-14,17H,9-12,15-16H2,1-2H3,(H,26,29)/p+2/t17-/m1/s1.
What are the key properties of N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 427.52 g/mol, XLogP of 0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8972445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).