N-(2,6-dimethylphenyl)-2-[4-[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide

C24H33FN4O2+2 — CID 9435845

IUPACN-(2,6-dimethylphenyl)-2-[4-[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1cccc(C)c1NC(=O)C[NH+]1CC[NH+](CC(=O)N(C)Cc2cccc(F)c2)CC1
InChIInChI=1S/C24H31FN4O2/c1-18-6-4-7-19(2)24(18)26-22(30)16-28-10-12-29(13-11-28)17-23(31)27(3)15-20-8-5-9-21(25)14-20/h4-9,14H,10-13,15-17H2,1-3H3,(H,26,30)/p+2
InChIKeyHLGAQRQJBCPREY-UHFFFAOYSA-P
MW428.55 g/mol
LogP-0.18
Rot. Bonds7

About N-(2,6-dimethylphenyl)-2-[4-[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide

N-(2,6-dimethylphenyl)-2-[4-[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 9435845) has the molecular formula C24H33FN4O2+2 and a molecular weight of 428.55 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[4-[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[4-[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID9435845
Molecular FormulaC24H33FN4O2+2
Molecular Weight428.55 g/mol
Exact Mass428.26
IUPAC NameN-(2,6-dimethylphenyl)-2-[4-[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1cccc(C)c1NC(=O)C[NH+]1CC[NH+](CC(=O)N(C)Cc2cccc(F)c2)CC1
InChIInChI=1S/C24H31FN4O2/c1-18-6-4-7-19(2)24(18)26-22(30)16-28-10-12-29(13-11-28)17-23(31)27(3)15-20-8-5-9-21(25)14-20/h4-9,14H,10-13,15-17H2,1-3H3,(H,26,30)/p+2
InChIKeyHLGAQRQJBCPREY-UHFFFAOYSA-P
XLogP-0.18
TPSA58.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,6-dimethylphenyl)-2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-ium-1-yl]acetamide
CID 9021616
2-[4-[2-[benzyl(methyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide
CID 8719133
2-[4-[2-[benzyl(ethyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 8917294
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 8721316
N-(2,6-dimethylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8744806
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 9223295
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide
CID 9435761
N-(2,6-dimethylphenyl)-2-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8917345
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide
CID 9435717
2-[4-[2-(diethylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8711138
N-(2,6-dimethylphenyl)-2-[4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8744737
3-amino-N-[(3-fluorophenyl)methyl]-N-methyl-3-sulfanylidenepropanamide
CID 28942552

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide (CID 9435845) is N-(2,6-dimethylphenyl)-2-[4-[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[4-[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[4-[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide is Cc1cccc(C)c1NC(=O)C[NH+]1CC[NH+](CC(=O)N(C)Cc2cccc(F)c2)CC1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[4-[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is HLGAQRQJBCPREY-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H31FN4O2/c1-18-6-4-7-19(2)24(18)26-22(30)16-28-10-12-29(13-11-28)17-23(31)27(3)15-20-8-5-9-21(25)14-20/h4-9,14H,10-13,15-17H2,1-3H3,(H,26,30)/p+2.
What are the key properties of N-(2,6-dimethylphenyl)-2-[4-[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?
N-(2,6-dimethylphenyl)-2-[4-[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 428.55 g/mol, XLogP of -0.18, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[4-[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 9435845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).