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

C16H26N4O3S — CID 111614337

IUPAC2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]-N-propylacetamide
SMILESCCCNC(=O)CN/C(=N\C)NCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H26N4O3S/c1-4-10-18-15(21)12-20-16(17-2)19-11-9-13-5-7-14(8-6-13)24(3,22)23/h5-8H,4,9-12H2,1-3H3,(H,18,21)(H2,17,19,20)
InChIKeyALAQIBPLVBUNRG-UHFFFAOYSA-N
MW354.48 g/mol
LogP0.32
Rot. Bonds8

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

2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]-N-propylacetamide (PubChem CID 111614337) has the molecular formula C16H26N4O3S and a molecular weight of 354.48 g/mol. Its IUPAC name is 2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]-N-propylacetamide.

Molecular Properties

Compound Name2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]-N-propylacetamide
PubChem CID111614337
Molecular FormulaC16H26N4O3S
Molecular Weight354.48 g/mol
Exact Mass354.17
IUPAC Name2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]-N-propylacetamide
SMILESCCCNC(=O)CN/C(=N\C)NCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H26N4O3S/c1-4-10-18-15(21)12-20-16(17-2)19-11-9-13-5-7-14(8-6-13)24(3,22)23/h5-8H,4,9-12H2,1-3H3,(H,18,21)(H2,17,19,20)
InChIKeyALAQIBPLVBUNRG-UHFFFAOYSA-N
XLogP0.32
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 50.32
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-[(N'-methyl-N-propylcarbamimidoyl)amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111226914
1-(2-ethoxyethyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614093
N-benzyl-N-ethyl-2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]acetamide
CID 111613485
2-cyclohexyl-N-[2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111614545
2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111149751
1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613688
1-[4-(diethylamino)butyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613646
2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide
CID 111395569
1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614160
1-heptan-2-yl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111793318
1-(2-ethylhexyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613242
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111614585

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]-N-propylacetamide?
The IUPAC name of 2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]-N-propylacetamide (CID 111614337) is 2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]-N-propylacetamide.
What is the SMILES notation for 2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]-N-propylacetamide?
The canonical SMILES for 2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]-N-propylacetamide is CCCNC(=O)CN/C(=N\C)NCCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]-N-propylacetamide?
The InChIKey is ALAQIBPLVBUNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3S/c1-4-10-18-15(21)12-20-16(17-2)19-11-9-13-5-7-14(8-6-13)24(3,22)23/h5-8H,4,9-12H2,1-3H3,(H,18,21)(H2,17,19,20).
What are the key properties of 2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]-N-propylacetamide?
2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]-N-propylacetamide has a molecular weight of 354.48 g/mol, XLogP of 0.32, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]-N-propylacetamide is sourced from PubChem (CID 111614337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).