N-(2,6-difluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

C21H27F2N3O2+2 — CID 8997053

IUPACN-(2,6-difluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCOc1ccc(C)cc1C[NH+]1CC[NH+](CC(=O)Nc2c(F)cccc2F)CC1
InChIInChI=1S/C21H25F2N3O2/c1-15-6-7-19(28-2)16(12-15)13-25-8-10-26(11-9-25)14-20(27)24-21-17(22)4-3-5-18(21)23/h3-7,12H,8-11,13-14H2,1-2H3,(H,24,27)/p+2
InChIKeyPPTQJGGJJROAFE-UHFFFAOYSA-P
MW391.46 g/mol
LogP0.20
Rot. Bonds6

About N-(2,6-difluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

N-(2,6-difluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8997053) has the molecular formula C21H27F2N3O2+2 and a molecular weight of 391.46 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID8997053
Molecular FormulaC21H27F2N3O2+2
Molecular Weight391.46 g/mol
Exact Mass391.21
IUPAC NameN-(2,6-difluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCOc1ccc(C)cc1C[NH+]1CC[NH+](CC(=O)Nc2c(F)cccc2F)CC1
InChIInChI=1S/C21H25F2N3O2/c1-15-6-7-19(28-2)16(12-15)13-25-8-10-26(11-9-25)14-20(27)24-21-17(22)4-3-5-18(21)23/h3-7,12H,8-11,13-14H2,1-2H3,(H,24,27)/p+2
InChIKeyPPTQJGGJJROAFE-UHFFFAOYSA-P
XLogP0.20
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze N-(2,6-difluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide with MolForge

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Related Compounds

N-(2-fluoro-4-methylphenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997285
N-(2-chloro-4-fluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997041
N-(2,4-dichlorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997117
N-(2,6-dimethylphenyl)-2-[4-[(2,5-dimethylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8744627
N-[(1S)-1-cyclopropylethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997867
N-(3,5-dichloro-2-pyridinyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997695
N-(4-acetamidophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436183
methyl (2S,3R)-2-[[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate
CID 8997792
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 9436485
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 9436247
2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-propan-2-yloxypropyl)acetamide
CID 8997911
2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide
CID 8795376

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(2,6-difluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 8997053) is N-(2,6-difluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(2,6-difluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is COc1ccc(C)cc1C[NH+]1CC[NH+](CC(=O)Nc2c(F)cccc2F)CC1.
What is the InChIKey of N-(2,6-difluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is PPTQJGGJJROAFE-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H25F2N3O2/c1-15-6-7-19(28-2)16(12-15)13-25-8-10-26(11-9-25)14-20(27)24-21-17(22)4-3-5-18(21)23/h3-7,12H,8-11,13-14H2,1-2H3,(H,24,27)/p+2.
What are the key properties of N-(2,6-difluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
N-(2,6-difluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 391.46 g/mol, XLogP of 0.20, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8997053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).