2-[[N-[2-(2,6-dimethylanilino)-2-oxoethyl]-C-methylcarbonimidoyl]amino]-N-(2,6-dimethylphenyl)acetamide;hydrochloride

C22H29ClN4O2 — CID 13177105

IUPAC2-[[N-[2-(2,6-dimethylanilino)-2-oxoethyl]-C-methylcarbonimidoyl]amino]-N-(2,6-dimethylphenyl)acetamide;hydrochloride
SMILESC/C(=N\CC(=O)Nc1c(C)cccc1C)NCC(=O)Nc1c(C)cccc1C.Cl
InChIInChI=1S/C22H28N4O2.ClH/c1-14-8-6-9-15(2)21(14)25-19(27)12-23-18(5)24-13-20(28)26-22-16(3)10-7-11-17(22)4;/h6-11H,12-13H2,1-5H3,(H,23,24)(H,25,27)(H,26,28);1H
InChIKeyWDPUBTBNJLUJEI-UHFFFAOYSA-N
MW416.95 g/mol
LogP3.93
Rot. Bonds6

About 2-[[N-[2-(2,6-dimethylanilino)-2-oxoethyl]-C-methylcarbonimidoyl]amino]-N-(2,6-dimethylphenyl)acetamide;hydrochloride

2-[[N-[2-(2,6-dimethylanilino)-2-oxoethyl]-C-methylcarbonimidoyl]amino]-N-(2,6-dimethylphenyl)acetamide;hydrochloride (PubChem CID 13177105) has the molecular formula C22H29ClN4O2 and a molecular weight of 416.95 g/mol. Its IUPAC name is 2-[[N-[2-(2,6-dimethylanilino)-2-oxoethyl]-C-methylcarbonimidoyl]amino]-N-(2,6-dimethylphenyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[[N-[2-(2,6-dimethylanilino)-2-oxoethyl]-C-methylcarbonimidoyl]amino]-N-(2,6-dimethylphenyl)acetamide;hydrochloride
PubChem CID13177105
Molecular FormulaC22H29ClN4O2
Molecular Weight416.95 g/mol
Exact Mass416.20
IUPAC Name2-[[N-[2-(2,6-dimethylanilino)-2-oxoethyl]-C-methylcarbonimidoyl]amino]-N-(2,6-dimethylphenyl)acetamide;hydrochloride
SMILESC/C(=N\CC(=O)Nc1c(C)cccc1C)NCC(=O)Nc1c(C)cccc1C.Cl
InChIInChI=1S/C22H28N4O2.ClH/c1-14-8-6-9-15(2)21(14)25-19(27)12-23-18(5)24-13-20(28)26-22-16(3)10-7-11-17(22)4;/h6-11H,12-13H2,1-5H3,(H,23,24)(H,25,27)(H,26,28);1H
InChIKeyWDPUBTBNJLUJEI-UHFFFAOYSA-N
XLogP3.93
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide;hydrochloride
CID 119268629
N-(2,6-dimethylphenyl)-2-(methylcarbamothioylamino)acetamide
CID 8790815
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-phenylacetamide
CID 7676704
3-amino-N-[2-(2,6-dimethylanilino)-2-oxoethyl]butanamide;hydrochloride
CID 119684604
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-(4-hydroxyphenyl)acetamide
CID 78821982
2-(cyclopropylcarbamothioylamino)-N-(2,6-dimethylphenyl)acetamide
CID 8790894
2-[(2,6-dimethylphenyl)carbamoylamino]-N-ethylacetamide
CID 86987364
2-(butan-2-ylamino)-N-(2,6-dimethylphenyl)acetamide
CID 21430532
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-(3,4-dimethylphenyl)acetamide
CID 7676831
4-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]benzamide
CID 2679820
N-(2,6-dimethylphenyl)-3-hydroxypropanamide
CID 82112001
[2-(2,6-dimethylanilino)-2-oxoethyl] acetate
CID 716418

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[2-(2,6-dimethylanilino)-2-oxoethyl]-C-methylcarbonimidoyl]amino]-N-(2,6-dimethylphenyl)acetamide;hydrochloride?
The IUPAC name of 2-[[N-[2-(2,6-dimethylanilino)-2-oxoethyl]-C-methylcarbonimidoyl]amino]-N-(2,6-dimethylphenyl)acetamide;hydrochloride (CID 13177105) is 2-[[N-[2-(2,6-dimethylanilino)-2-oxoethyl]-C-methylcarbonimidoyl]amino]-N-(2,6-dimethylphenyl)acetamide;hydrochloride.
What is the SMILES notation for 2-[[N-[2-(2,6-dimethylanilino)-2-oxoethyl]-C-methylcarbonimidoyl]amino]-N-(2,6-dimethylphenyl)acetamide;hydrochloride?
The canonical SMILES for 2-[[N-[2-(2,6-dimethylanilino)-2-oxoethyl]-C-methylcarbonimidoyl]amino]-N-(2,6-dimethylphenyl)acetamide;hydrochloride is C/C(=N\CC(=O)Nc1c(C)cccc1C)NCC(=O)Nc1c(C)cccc1C.Cl.
What is the InChIKey of 2-[[N-[2-(2,6-dimethylanilino)-2-oxoethyl]-C-methylcarbonimidoyl]amino]-N-(2,6-dimethylphenyl)acetamide;hydrochloride?
The InChIKey is WDPUBTBNJLUJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2.ClH/c1-14-8-6-9-15(2)21(14)25-19(27)12-23-18(5)24-13-20(28)26-22-16(3)10-7-11-17(22)4;/h6-11H,12-13H2,1-5H3,(H,23,24)(H,25,27)(H,26,28);1H.
What are the key properties of 2-[[N-[2-(2,6-dimethylanilino)-2-oxoethyl]-C-methylcarbonimidoyl]amino]-N-(2,6-dimethylphenyl)acetamide;hydrochloride?
2-[[N-[2-(2,6-dimethylanilino)-2-oxoethyl]-C-methylcarbonimidoyl]amino]-N-(2,6-dimethylphenyl)acetamide;hydrochloride has a molecular weight of 416.95 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[2-(2,6-dimethylanilino)-2-oxoethyl]-C-methylcarbonimidoyl]amino]-N-(2,6-dimethylphenyl)acetamide;hydrochloride is sourced from PubChem (CID 13177105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).