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

C20H33ClN4O2+2 — CID 9130973

IUPAC2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)C[NH+]2CCC[NH+](CC(=O)NC(C)(C)C)CC2)c(Cl)c1
InChIInChI=1S/C20H31ClN4O2/c1-15-6-7-17(16(21)12-15)22-18(26)13-24-8-5-9-25(11-10-24)14-19(27)23-20(2,3)4/h6-7,12H,5,8-11,13-14H2,1-4H3,(H,22,26)(H,23,27)/p+2
InChIKeyPXRQGQGWNFKRGO-UHFFFAOYSA-P
MW396.96 g/mol
LogP-0.32
Rot. Bonds5

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

2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2-chloro-4-methylphenyl)acetamide (PubChem CID 9130973) has the molecular formula C20H33ClN4O2+2 and a molecular weight of 396.96 g/mol. Its IUPAC name is 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2-chloro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2-chloro-4-methylphenyl)acetamide
PubChem CID9130973
Molecular FormulaC20H33ClN4O2+2
Molecular Weight396.96 g/mol
Exact Mass396.23
IUPAC Name2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)C[NH+]2CCC[NH+](CC(=O)NC(C)(C)C)CC2)c(Cl)c1
InChIInChI=1S/C20H31ClN4O2/c1-15-6-7-17(16(21)12-15)22-18(26)13-24-8-5-9-25(11-10-24)14-19(27)23-20(2,3)4/h6-7,12H,5,8-11,13-14H2,1-4H3,(H,22,26)(H,23,27)/p+2
InChIKeyPXRQGQGWNFKRGO-UHFFFAOYSA-P
XLogP-0.32
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.96
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

2-(azocan-1-ium-1-yl)-N-(2-chloro-4-methylphenyl)acetamide
CID 8583722
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide
CID 9130970
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-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 9131173
N-[3-chloro-4-[(2-piperidin-1-ium-1-ylacetyl)amino]phenyl]-2-piperidin-1-ium-1-ylacetamide
CID 7334246
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 9131113
2-pyrrolidin-1-ium-1-yl-N-(2,4,5-trichlorophenyl)acetamide
CID 8901846
N-(2,4-dichlorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997117
2-[[2-(2-chloro-4-methylanilino)-2-oxoethyl]amino]-2-methylpropanoic acid
CID 65263865
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide
CID 9434244
N-(2-chloro-4-methylphenyl)-2-(2,5-dimethylanilino)acetamide
CID 9079630
N-(2-chloro-4-methylphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8760633

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-chloro-4-methylphenyl)acetamide?
The IUPAC name of 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2-chloro-4-methylphenyl)acetamide (CID 9130973) is 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2-chloro-4-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-chloro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2-chloro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)C[NH+]2CCC[NH+](CC(=O)NC(C)(C)C)CC2)c(Cl)c1.
What is the InChIKey of 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2-chloro-4-methylphenyl)acetamide?
The InChIKey is PXRQGQGWNFKRGO-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H31ClN4O2/c1-15-6-7-17(16(21)12-15)22-18(26)13-24-8-5-9-25(11-10-24)14-19(27)23-20(2,3)4/h6-7,12H,5,8-11,13-14H2,1-4H3,(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-chloro-4-methylphenyl)acetamide?
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2-chloro-4-methylphenyl)acetamide has a molecular weight of 396.96 g/mol, XLogP of -0.32, 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-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 9130973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).