N-tert-butyl-2-[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide

C20H34IN5O — CID 111238432

IUPACN-tert-butyl-2-[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)N1CCN(c2cccc(C)c2C)CC1.I
InChIInChI=1S/C20H33N5O.HI/c1-15-8-7-9-17(16(15)2)24-10-12-25(13-11-24)19(21-6)22-14-18(26)23-20(3,4)5;/h7-9H,10-14H2,1-6H3,(H,21,22)(H,23,26);1H
InChIKeyLDIUWAWLYIQSIZ-UHFFFAOYSA-N
MW487.43 g/mol
LogP2.53
Rot. Bonds3

About N-tert-butyl-2-[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide

N-tert-butyl-2-[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide (PubChem CID 111238432) has the molecular formula C20H34IN5O and a molecular weight of 487.43 g/mol. Its IUPAC name is N-tert-butyl-2-[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
PubChem CID111238432
Molecular FormulaC20H34IN5O
Molecular Weight487.43 g/mol
Exact Mass487.18
IUPAC NameN-tert-butyl-2-[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)N1CCN(c2cccc(C)c2C)CC1.I
InChIInChI=1S/C20H33N5O.HI/c1-15-8-7-9-17(16(15)2)24-10-12-25(13-11-24)19(21-6)22-14-18(26)23-20(3,4)5;/h7-9H,10-14H2,1-6H3,(H,21,22)(H,23,26);1H
InChIKeyLDIUWAWLYIQSIZ-UHFFFAOYSA-N
XLogP2.53
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111238054
N-[3-[[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111238574
2-(tert-butylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 109004217
4-(2,3-dimethylphenyl)-N-[3-(methanesulfonamido)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111238596
4-(2,3-dimethylphenyl)-N'-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide
CID 111513113
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2,2-dimethylpropanamide
CID 17404196
4-(2,3-dimethylphenyl)-N'-methyl-N-[[3-(methylsulfamoylmethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111238485
4-(2,3-dimethylphenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111238576
N-tert-butyl-2-[(N-methyl-C-piperidin-1-ylcarbonimidoyl)amino]acetamide
CID 75421284
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 3283433
N-tert-butyl-2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxamide
CID 109139052
4-(2,3-dimethylphenyl)-N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111238443

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide (CID 111238432) is N-tert-butyl-2-[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide is C/N=C(\NCC(=O)NC(C)(C)C)N1CCN(c2cccc(C)c2C)CC1.I.
What is the InChIKey of N-tert-butyl-2-[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide?
The InChIKey is LDIUWAWLYIQSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O.HI/c1-15-8-7-9-17(16(15)2)24-10-12-25(13-11-24)19(21-6)22-14-18(26)23-20(3,4)5;/h7-9H,10-14H2,1-6H3,(H,21,22)(H,23,26);1H.
What are the key properties of N-tert-butyl-2-[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide has a molecular weight of 487.43 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111238432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).