N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

C21H36N4O2+2 — CID 8597758

IUPACN-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1cccc(C[NH+]2CC[NH+](CC(=O)N(C)CC(=O)NC(C)(C)C)CC2)c1
InChIInChI=1S/C21H34N4O2/c1-17-7-6-8-18(13-17)14-24-9-11-25(12-10-24)16-20(27)23(5)15-19(26)22-21(2,3)4/h6-8,13H,9-12,14-16H2,1-5H3,(H,22,26)/p+2
InChIKeyUSIRCTTUJWWFQH-UHFFFAOYSA-P
MW376.55 g/mol
LogP-1.35
Rot. Bonds6

About N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8597758) has the molecular formula C21H36N4O2+2 and a molecular weight of 376.55 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID8597758
Molecular FormulaC21H36N4O2+2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC NameN-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1cccc(C[NH+]2CC[NH+](CC(=O)N(C)CC(=O)NC(C)(C)C)CC2)c1
InChIInChI=1S/C21H34N4O2/c1-17-7-6-8-18(13-17)14-24-9-11-25(12-10-24)16-20(27)23(5)15-19(26)22-21(2,3)4/h6-8,13H,9-12,14-16H2,1-5H3,(H,22,26)/p+2
InChIKeyUSIRCTTUJWWFQH-UHFFFAOYSA-P
XLogP-1.35
TPSA58.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 5-1.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,6-dimethylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8744806
N-[2-(tert-butylamino)-2-oxoethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide
CID 8972237
N-(4-acetamidophenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9293180
2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9293170
N-(3-methylphenyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435502
methyl (2R,3S)-3-methyl-2-[[2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate
CID 8597807
N-[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-2-(3-fluorophenyl)acetamide
CID 87002258
2-[(2-benzylsulfanylacetyl)-methylamino]-N-tert-butylacetamide
CID 8620942
N-tert-butyl-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-methylamino]acetamide
CID 31550674
N,2,5-trimethyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide
CID 9167772
N-(2,6-dimethylphenyl)-2-[4-[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435845
(2R)-N-methyl-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide
CID 9266186

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 8597758) is N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is Cc1cccc(C[NH+]2CC[NH+](CC(=O)N(C)CC(=O)NC(C)(C)C)CC2)c1.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is USIRCTTUJWWFQH-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H34N4O2/c1-17-7-6-8-18(13-17)14-24-9-11-25(12-10-24)16-20(27)23(5)15-19(26)22-21(2,3)4/h6-8,13H,9-12,14-16H2,1-5H3,(H,22,26)/p+2.
What are the key properties of N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 376.55 g/mol, XLogP of -1.35, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8597758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).