N-benzyl-N-ethyl-2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]acetamide

C22H30N4O3S — CID 111613485

IUPACN-benzyl-N-ethyl-2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]acetamide
SMILESCCN(Cc1ccccc1)C(=O)CN/C(=N\C)NCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H30N4O3S/c1-4-26(17-19-8-6-5-7-9-19)21(27)16-25-22(23-2)24-15-14-18-10-12-20(13-11-18)30(3,28)29/h5-13H,4,14-17H2,1-3H3,(H2,23,24,25)
InChIKeyGFNNBMZZHWKAFX-UHFFFAOYSA-N
MW430.57 g/mol
LogP1.85
Rot. Bonds9

About N-benzyl-N-ethyl-2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]acetamide

N-benzyl-N-ethyl-2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]acetamide (PubChem CID 111613485) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is N-benzyl-N-ethyl-2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-benzyl-N-ethyl-2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]acetamide
PubChem CID111613485
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC NameN-benzyl-N-ethyl-2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]acetamide
SMILESCCN(Cc1ccccc1)C(=O)CN/C(=N\C)NCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H30N4O3S/c1-4-26(17-19-8-6-5-7-9-19)21(27)16-25-22(23-2)24-15-14-18-10-12-20(13-11-18)30(3,28)29/h5-13H,4,14-17H2,1-3H3,(H2,23,24,25)
InChIKeyGFNNBMZZHWKAFX-UHFFFAOYSA-N
XLogP1.85
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 51.85
H-Bond Donors ≤ 52
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

N-benzyl-2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide
CID 111151236
N-benzyl-N-ethyl-2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111588856
N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111004820
2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]-N-propylacetamide
CID 111614337
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613067
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(3-phenylpropyl)guanidine
CID 111199230
4-[[[N-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873291
N-benzyl-2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N-ethylacetamide
CID 111692952
N-benzyl-N-ethyl-2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111532754
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[(4-phenoxyphenyl)methyl]guanidine
CID 111614883
1-[4-(diethylamino)butyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613646
N-benzyl-2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide
CID 110943424

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N-benzyl-N-ethyl-2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]acetamide (CID 111613485) is N-benzyl-N-ethyl-2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-benzyl-N-ethyl-2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N-benzyl-N-ethyl-2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]acetamide is CCN(Cc1ccccc1)C(=O)CN/C(=N\C)NCCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-benzyl-N-ethyl-2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]acetamide?
The InChIKey is GFNNBMZZHWKAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-4-26(17-19-8-6-5-7-9-19)21(27)16-25-22(23-2)24-15-14-18-10-12-20(13-11-18)30(3,28)29/h5-13H,4,14-17H2,1-3H3,(H2,23,24,25).
What are the key properties of N-benzyl-N-ethyl-2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]acetamide?
N-benzyl-N-ethyl-2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]acetamide has a molecular weight of 430.57 g/mol, XLogP of 1.85, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111613485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).