N-[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-2-phenylacetamide

C24H31N4O3+ — CID 9021626

IUPACN-[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-2-phenylacetamide
SMILESCc1cccc(C)c1NC(=O)C[NH+]1CCN(C(=O)CNC(=O)Cc2ccccc2)CC1
InChIInChI=1S/C24H30N4O3/c1-18-7-6-8-19(2)24(18)26-22(30)17-27-11-13-28(14-12-27)23(31)16-25-21(29)15-20-9-4-3-5-10-20/h3-10H,11-17H2,1-2H3,(H,25,29)(H,26,30)/p+1
InChIKeyVKIVJPSBDYQEPZ-UHFFFAOYSA-O
MW423.54 g/mol
LogP0.33
Rot. Bonds7

About N-[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-2-phenylacetamide

N-[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-2-phenylacetamide (PubChem CID 9021626) has the molecular formula C24H31N4O3+ and a molecular weight of 423.54 g/mol. Its IUPAC name is N-[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-2-phenylacetamide
PubChem CID9021626
Molecular FormulaC24H31N4O3+
Molecular Weight423.54 g/mol
Exact Mass423.24
IUPAC NameN-[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-2-phenylacetamide
SMILESCc1cccc(C)c1NC(=O)C[NH+]1CCN(C(=O)CNC(=O)Cc2ccccc2)CC1
InChIInChI=1S/C24H30N4O3/c1-18-7-6-8-19(2)24(18)26-22(30)17-27-11-13-28(14-12-27)23(31)16-25-21(29)15-20-9-4-3-5-10-20/h3-10H,11-17H2,1-2H3,(H,25,29)(H,26,30)/p+1
InChIKeyVKIVJPSBDYQEPZ-UHFFFAOYSA-O
XLogP0.33
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,6-dimethylphenyl)-2-(4-propanoylpiperazin-1-ium-1-yl)acetamide
CID 9021414
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-phenylacetamide
CID 7676704
N-(2,6-dimethylphenyl)-2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-ium-1-yl]acetamide
CID 9021616
ethyl 4-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8931987
N-(2,6-dimethylphenyl)-2-[4-(2-thiophen-3-ylacetyl)piperazin-1-ium-1-yl]acetamide
CID 9021448
N-(2,6-dimethylphenyl)-2-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8917345
N-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-2-phenylacetamide
CID 112997001
N-(2,6-dimethylphenyl)-2-[(2-piperidin-1-ium-1-ylacetyl)amino]acetamide
CID 8894549
2-[[2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 8704572
N-(2,6-dimethylphenyl)-2-[4-[(1S,2S)-2-methylcyclopropanecarbonyl]piperazin-1-ium-1-yl]acetamide
CID 9021482
N-(2,6-dimethylphenyl)-2-[4-[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]piperazin-1-ium-1-yl]acetamide
CID 9021732
N-[2-(4-benzhydrylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-phenylacetamide
CID 7472809

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-2-phenylacetamide?
The IUPAC name of N-[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-2-phenylacetamide (CID 9021626) is N-[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-2-phenylacetamide.
What is the SMILES notation for N-[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-2-phenylacetamide?
The canonical SMILES for N-[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-2-phenylacetamide is Cc1cccc(C)c1NC(=O)C[NH+]1CCN(C(=O)CNC(=O)Cc2ccccc2)CC1.
What is the InChIKey of N-[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-2-phenylacetamide?
The InChIKey is VKIVJPSBDYQEPZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H30N4O3/c1-18-7-6-8-19(2)24(18)26-22(30)17-27-11-13-28(14-12-27)23(31)16-25-21(29)15-20-9-4-3-5-10-20/h3-10H,11-17H2,1-2H3,(H,25,29)(H,26,30)/p+1.
What are the key properties of N-[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-2-phenylacetamide?
N-[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-2-phenylacetamide has a molecular weight of 423.54 g/mol, XLogP of 0.33, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-2-phenylacetamide is sourced from PubChem (CID 9021626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).