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

C20H34N4O2+2 — CID 9130970

IUPAC2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)C[NH+]1CCC[NH+](CC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C20H32N4O2/c1-16-8-5-6-9-17(16)21-18(25)14-23-10-7-11-24(13-12-23)15-19(26)22-20(2,3)4/h5-6,8-9H,7,10-15H2,1-4H3,(H,21,25)(H,22,26)/p+2
InChIKeyVSUQPSDOCPLEOF-UHFFFAOYSA-P
MW362.52 g/mol
LogP-0.98
Rot. Bonds5

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

2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide (PubChem CID 9130970) has the molecular formula C20H34N4O2+2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide
PubChem CID9130970
Molecular FormulaC20H34N4O2+2
Molecular Weight362.52 g/mol
Exact Mass362.27
IUPAC Name2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)C[NH+]1CCC[NH+](CC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C20H32N4O2/c1-16-8-5-6-9-17(16)21-18(25)14-23-10-7-11-24(13-12-23)15-19(26)22-20(2,3)4/h5-6,8-9H,7,10-15H2,1-4H3,(H,21,25)(H,22,26)/p+2
InChIKeyVSUQPSDOCPLEOF-UHFFFAOYSA-P
XLogP-0.98
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 5-0.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 9131013
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide
CID 9435104
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-(2,4-dimethoxyphenyl)acetamide
CID 9131173
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 9131113
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide
CID 9435761
[2-(tert-butylamino)-2-oxoethyl]-methyl-[2-(2-methylanilino)-2-oxoethyl]azanium
CID 8756671
N-(2-acetylphenyl)-2-piperidin-1-ium-1-ylacetamide
CID 8894869
N-(3-chloro-2-methylphenyl)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435108
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]acetamide
CID 9131416
2-(azocan-1-ium-1-yl)-N-(2-iodophenyl)acetamide
CID 2655331
N-(2-nitrophenyl)-2-pyrrolidin-1-ium-1-ylacetamide
CID 7479162

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-methylphenyl)acetamide?
The IUPAC name of 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide (CID 9130970) is 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)C[NH+]1CCC[NH+](CC(=O)NC(C)(C)C)CC1.
What is the InChIKey of 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide?
The InChIKey is VSUQPSDOCPLEOF-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H32N4O2/c1-16-8-5-6-9-17(16)21-18(25)14-23-10-7-11-24(13-12-23)15-19(26)22-20(2,3)4/h5-6,8-9H,7,10-15H2,1-4H3,(H,21,25)(H,22,26)/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-methylphenyl)acetamide?
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 362.52 g/mol, XLogP of -0.98, 5 rotatable bonds, 4 hydrogen bond donors, and 2 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-methylphenyl)acetamide is sourced from PubChem (CID 9130970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).