N-(2,3-dimethylphenyl)-2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1,4-diium-1-yl]acetamide

C24H31N5O2+2 — CID 9116446

IUPACN-(2,3-dimethylphenyl)-2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1ccc(-c2noc(C[NH+]3CC[NH+](CC(=O)Nc4cccc(C)c4C)CC3)n2)cc1
InChIInChI=1S/C24H29N5O2/c1-17-7-9-20(10-8-17)24-26-23(31-27-24)16-29-13-11-28(12-14-29)15-22(30)25-21-6-4-5-18(2)19(21)3/h4-10H,11-16H2,1-3H3,(H,25,30)/p+2
InChIKeyPZHVEVYHDLCEPK-UHFFFAOYSA-P
MW421.55 g/mol
LogP0.58
Rot. Bonds6

About N-(2,3-dimethylphenyl)-2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1,4-diium-1-yl]acetamide

N-(2,3-dimethylphenyl)-2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 9116446) has the molecular formula C24H31N5O2+2 and a molecular weight of 421.55 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID9116446
Molecular FormulaC24H31N5O2+2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC NameN-(2,3-dimethylphenyl)-2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1ccc(-c2noc(C[NH+]3CC[NH+](CC(=O)Nc4cccc(C)c4C)CC3)n2)cc1
InChIInChI=1S/C24H29N5O2/c1-17-7-9-20(10-8-17)24-26-23(31-27-24)16-29-13-11-28(12-14-29)15-22(30)25-21-6-4-5-18(2)19(21)3/h4-10H,11-16H2,1-3H3,(H,25,30)/p+2
InChIKeyPZHVEVYHDLCEPK-UHFFFAOYSA-P
XLogP0.58
TPSA76.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dimethylphenyl)-2-[4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8694532
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide
CID 9435104
N-(3-chloro-2-methylphenyl)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435108
N-tert-butyl-2-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepane-1,4-diium-1-yl]acetamide
CID 9131316
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-propylacetamide
CID 9435238
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 9435126
N-(2,3-dimethylphenyl)-2-[4-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8711910
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2,3-dimethylphenyl)propanamide
CID 3159518
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 8694727
N-(2,5-dimethylphenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9257531
N-cyclopentyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9118004
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 9131013

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1,4-diium-1-yl]acetamide (CID 9116446) is N-(2,3-dimethylphenyl)-2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1,4-diium-1-yl]acetamide is Cc1ccc(-c2noc(C[NH+]3CC[NH+](CC(=O)Nc4cccc(C)c4C)CC3)n2)cc1.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is PZHVEVYHDLCEPK-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H29N5O2/c1-17-7-9-20(10-8-17)24-26-23(31-27-24)16-29-13-11-28(12-14-29)15-22(30)25-21-6-4-5-18(2)19(21)3/h4-10H,11-16H2,1-3H3,(H,25,30)/p+2.
What are the key properties of N-(2,3-dimethylphenyl)-2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1,4-diium-1-yl]acetamide?
N-(2,3-dimethylphenyl)-2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 421.55 g/mol, XLogP of 0.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 9116446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).