2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,4-dimethoxyphenyl)acetamide

C21H36N4O4+2 — CID 9131173

IUPAC2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)C[NH+]2CCC[NH+](CC(=O)NC(C)(C)C)CC2)c(OC)c1
InChIInChI=1S/C21H34N4O4/c1-21(2,3)23-20(27)15-25-10-6-9-24(11-12-25)14-19(26)22-17-8-7-16(28-4)13-18(17)29-5/h7-8,13H,6,9-12,14-15H2,1-5H3,(H,22,26)(H,23,27)/p+2
InChIKeyHOMXLNZZUYHHOY-UHFFFAOYSA-P
MW408.54 g/mol
LogP-1.27
Rot. Bonds7

About 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,4-dimethoxyphenyl)acetamide

2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,4-dimethoxyphenyl)acetamide (PubChem CID 9131173) has the molecular formula C21H36N4O4+2 and a molecular weight of 408.54 g/mol. Its IUPAC name is 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
PubChem CID9131173
Molecular FormulaC21H36N4O4+2
Molecular Weight408.54 g/mol
Exact Mass408.27
IUPAC Name2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)C[NH+]2CCC[NH+](CC(=O)NC(C)(C)C)CC2)c(OC)c1
InChIInChI=1S/C21H34N4O4/c1-21(2,3)23-20(27)15-25-10-6-9-24(11-12-25)14-19(26)22-17-8-7-16(28-4)13-18(17)29-5/h7-8,13H,6,9-12,14-15H2,1-5H3,(H,22,26)(H,23,27)/p+2
InChIKeyHOMXLNZZUYHHOY-UHFFFAOYSA-P
XLogP-1.27
TPSA85.54 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 5-1.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azocan-1-ium-1-yl)-N-(2,4-dimethoxyphenyl)acetamide
CID 2655327
N-(2,4-dimethoxyphenyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9259349
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2-chloro-4-methylphenyl)acetamide
CID 9130973
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide
CID 9130970
N-tert-butyl-2-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide
CID 8843458
2-(4-benzoylpiperazin-1-ium-1-yl)-N-(2,4-dimethoxyphenyl)acetamide
CID 9223633
N-(2,4-dimethoxyphenyl)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propanamide
CID 5059200
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 9131013
N-[2,5-dimethoxy-4-[(2-piperidin-1-ium-1-ylacetyl)amino]phenyl]-2,2-dimethylpropanamide
CID 7141209
1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 6945137
N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-2,2-dimethylpropanamide
CID 32736215
2-(azepan-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 8025227

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,4-dimethoxyphenyl)acetamide (CID 9131173) is 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)C[NH+]2CCC[NH+](CC(=O)NC(C)(C)C)CC2)c(OC)c1.
What is the InChIKey of 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,4-dimethoxyphenyl)acetamide?
The InChIKey is HOMXLNZZUYHHOY-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H34N4O4/c1-21(2,3)23-20(27)15-25-10-6-9-24(11-12-25)14-19(26)22-17-8-7-16(28-4)13-18(17)29-5/h7-8,13H,6,9-12,14-15H2,1-5H3,(H,22,26)(H,23,27)/p+2.
What are the key properties of 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,4-dimethoxyphenyl)acetamide?
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,4-dimethoxyphenyl)acetamide has a molecular weight of 408.54 g/mol, XLogP of -1.27, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 9131173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).