2-[[N'-[(4-methoxyphenyl)methyl]-N-[(4-methyl-2-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C22H30N4O2S — CID 110046131

IUPAC2-[[N'-[(4-methoxyphenyl)methyl]-N-[(4-methyl-2-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOc1ccc(C/N=C(\NCC(=O)N(C)C)NCc2ccc(C)cc2SC)cc1
InChIInChI=1S/C22H30N4O2S/c1-16-6-9-18(20(12-16)29-5)14-24-22(25-15-21(27)26(2)3)23-13-17-7-10-19(28-4)11-8-17/h6-12H,13-15H2,1-5H3,(H2,23,24,25)
InChIKeyQQUFHTSOBPXCNH-UHFFFAOYSA-N
MW414.58 g/mol
LogP3.05
Rot. Bonds8

About 2-[[N'-[(4-methoxyphenyl)methyl]-N-[(4-methyl-2-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N'-[(4-methoxyphenyl)methyl]-N-[(4-methyl-2-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 110046131) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is 2-[[N'-[(4-methoxyphenyl)methyl]-N-[(4-methyl-2-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N'-[(4-methoxyphenyl)methyl]-N-[(4-methyl-2-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID110046131
Molecular FormulaC22H30N4O2S
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC Name2-[[N'-[(4-methoxyphenyl)methyl]-N-[(4-methyl-2-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOc1ccc(C/N=C(\NCC(=O)N(C)C)NCc2ccc(C)cc2SC)cc1
InChIInChI=1S/C22H30N4O2S/c1-16-6-9-18(20(12-16)29-5)14-24-22(25-15-21(27)26(2)3)23-13-17-7-10-19(28-4)11-8-17/h6-12H,13-15H2,1-5H3,(H2,23,24,25)
InChIKeyQQUFHTSOBPXCNH-UHFFFAOYSA-N
XLogP3.05
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 53.05
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

2-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111842850
2-[[N-(2-methoxyethyl)-N'-[(4-methyl-2-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110046135
2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111182548
2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111541435
2-[[N'-[(4-methoxyphenyl)methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111841910
2-[[N'-[(4-methoxyphenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111768575
2-[[N'-[(4-methoxyphenyl)methyl]-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111770153
2-[[N'-[(3-methoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111769992
2-[[N-[(2,4-dimethylphenyl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364903
2-[[N'-[(4-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111184007
2-[[N-[2-(4-fluorophenoxy)propyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111979925
2-[[N-(2-ethoxyethyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111842560

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(4-methoxyphenyl)methyl]-N-[(4-methyl-2-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N'-[(4-methoxyphenyl)methyl]-N-[(4-methyl-2-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 110046131) is 2-[[N'-[(4-methoxyphenyl)methyl]-N-[(4-methyl-2-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N'-[(4-methoxyphenyl)methyl]-N-[(4-methyl-2-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N'-[(4-methoxyphenyl)methyl]-N-[(4-methyl-2-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is COc1ccc(C/N=C(\NCC(=O)N(C)C)NCc2ccc(C)cc2SC)cc1.
What is the InChIKey of 2-[[N'-[(4-methoxyphenyl)methyl]-N-[(4-methyl-2-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is QQUFHTSOBPXCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S/c1-16-6-9-18(20(12-16)29-5)14-24-22(25-15-21(27)26(2)3)23-13-17-7-10-19(28-4)11-8-17/h6-12H,13-15H2,1-5H3,(H2,23,24,25).
What are the key properties of 2-[[N'-[(4-methoxyphenyl)methyl]-N-[(4-methyl-2-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N'-[(4-methoxyphenyl)methyl]-N-[(4-methyl-2-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 414.58 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(4-methoxyphenyl)methyl]-N-[(4-methyl-2-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110046131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).