2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide

C21H28N4OS — CID 111299181

IUPAC2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide
SMILESC/N=C(\NCC(=O)NCCc1ccccc1)N(C)Cc1ccc(SC)cc1
InChIInChI=1S/C21H28N4OS/c1-22-21(25(2)16-18-9-11-19(27-3)12-10-18)24-15-20(26)23-14-13-17-7-5-4-6-8-17/h4-12H,13-16H2,1-3H3,(H,22,24)(H,23,26)
InChIKeyJSKJOMUVWYBDKZ-UHFFFAOYSA-N
MW384.55 g/mol
LogP2.77
Rot. Bonds8

About 2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide

2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide (PubChem CID 111299181) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is 2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide
PubChem CID111299181
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide
SMILESC/N=C(\NCC(=O)NCCc1ccccc1)N(C)Cc1ccc(SC)cc1
InChIInChI=1S/C21H28N4OS/c1-22-21(25(2)16-18-9-11-19(27-3)12-10-18)24-15-20(26)23-14-13-17-7-5-4-6-8-17/h4-12H,13-16H2,1-3H3,(H,22,24)(H,23,26)
InChIKeyJSKJOMUVWYBDKZ-UHFFFAOYSA-N
XLogP2.77
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 52.77
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'}

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Related Compounds

2-[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111288210
2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111299214
N-benzyl-2-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide
CID 111272293
3-[2-(1-benzylimidazol-2-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299450
1-benzyl-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 110951173
2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111306799
N-benzyl-N-methyl-4-methylsulfanylbenzamide
CID 78791696
methyl 5-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]pentanoate
CID 111299071
N-benzyl-2-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]acetamide
CID 111299261
3-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111298841
3-(3-methoxypropyl)-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111299093
2-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-propylacetamide
CID 111299861

Frequently Asked Questions

What is the IUPAC name of 2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide (CID 111299181) is 2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide is C/N=C(\NCC(=O)NCCc1ccccc1)N(C)Cc1ccc(SC)cc1.
What is the InChIKey of 2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide?
The InChIKey is JSKJOMUVWYBDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-22-21(25(2)16-18-9-11-19(27-3)12-10-18)24-15-20(26)23-14-13-17-7-5-4-6-8-17/h4-12H,13-16H2,1-3H3,(H,22,24)(H,23,26).
What are the key properties of 2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide?
2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide has a molecular weight of 384.55 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 111299181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).