N-benzyl-2-[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]acetamide

C21H28N4O3S — CID 111613414

IUPACN-benzyl-2-[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]acetamide
SMILESCCN/C(=N\CC(=O)NCc1ccccc1)NCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N4O3S/c1-3-22-21(25-16-20(26)24-15-18-7-5-4-6-8-18)23-14-13-17-9-11-19(12-10-17)29(2,27)28/h4-12H,3,13-16H2,1-2H3,(H,24,26)(H2,22,23,25)
InChIKeyBLWSUSCYFNOPNM-UHFFFAOYSA-N
MW416.55 g/mol
LogP1.50
Rot. Bonds9

About N-benzyl-2-[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]acetamide

N-benzyl-2-[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]acetamide (PubChem CID 111613414) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is N-benzyl-2-[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]acetamide
PubChem CID111613414
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC NameN-benzyl-2-[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]acetamide
SMILESCCN/C(=N\CC(=O)NCc1ccccc1)NCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N4O3S/c1-3-22-21(25-16-20(26)24-15-18-7-5-4-6-8-18)23-14-13-17-9-11-19(12-10-17)29(2,27)28/h4-12H,3,13-16H2,1-2H3,(H,24,26)(H2,22,23,25)
InChIKeyBLWSUSCYFNOPNM-UHFFFAOYSA-N
XLogP1.50
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[[ethylamino-(2-phenylethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111136345
2-[[ethylamino-(2-phenylethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111136344
2-[bis(ethylamino)methylideneamino]-N-(2-phenylethyl)acetamide
CID 110930238
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-phenylpropyl)guanidine
CID 111613786
2-(3-anilinopropyl)-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614731
1-ethyl-2-(2-methyl-2-phenylpropyl)-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614422
N-ethyl-3-[[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111613932
2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-benzylacetamide
CID 111379863
2-butyl-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614327
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111613540
2-[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111603099
N-benzyl-2-(4-methylsulfonylphenyl)acetamide
CID 110771278

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]acetamide?
The IUPAC name of N-benzyl-2-[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]acetamide (CID 111613414) is N-benzyl-2-[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]acetamide.
What is the SMILES notation for N-benzyl-2-[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]acetamide?
The canonical SMILES for N-benzyl-2-[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]acetamide is CCN/C(=N\CC(=O)NCc1ccccc1)NCCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-benzyl-2-[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]acetamide?
The InChIKey is BLWSUSCYFNOPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-3-22-21(25-16-20(26)24-15-18-7-5-4-6-8-18)23-14-13-17-9-11-19(12-10-17)29(2,27)28/h4-12H,3,13-16H2,1-2H3,(H,24,26)(H2,22,23,25).
What are the key properties of N-benzyl-2-[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]acetamide?
N-benzyl-2-[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]acetamide has a molecular weight of 416.55 g/mol, XLogP of 1.50, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]acetamide is sourced from PubChem (CID 111613414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).