2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide

C22H30N4O3S — CID 111842778

IUPAC2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOc1ccc(C/N=C(\NCCSc2ccccc2)NCC(=O)N(C)C)c(OC)c1
InChIInChI=1S/C22H30N4O3S/c1-26(2)21(27)16-25-22(23-12-13-30-19-8-6-5-7-9-19)24-15-17-10-11-18(28-3)14-20(17)29-4/h5-11,14H,12-13,15-16H2,1-4H3,(H2,23,24,25)
InChIKeyUEZPIFGIRHKQRG-UHFFFAOYSA-N
MW430.57 g/mol
LogP2.62
Rot. Bonds10

About 2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111842778) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is 2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID111842778
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC Name2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOc1ccc(C/N=C(\NCCSc2ccccc2)NCC(=O)N(C)C)c(OC)c1
InChIInChI=1S/C22H30N4O3S/c1-26(2)21(27)16-25-22(23-12-13-30-19-8-6-5-7-9-19)24-15-17-10-11-18(28-3)14-20(17)29-4/h5-11,14H,12-13,15-16H2,1-4H3,(H2,23,24,25)
InChIKeyUEZPIFGIRHKQRG-UHFFFAOYSA-N
XLogP2.62
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[N'-[(2-methoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111769682
2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111544778
2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111842475
2-[[N'-[(2-fluorophenyl)methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111770087
2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111863080
2-[[N-(2-methoxyethyl)-N'-[(4-methyl-2-phenoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045209
2-[[N-butyl-N'-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111963843
2-[[N-(2-methoxyethyl)-N'-[(4-methyl-2-phenoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045208
2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110033379
2-[[N'-[(4-methoxyphenyl)methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111841910
2-[[N'-[(2-methoxy-4-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110046474
2-[[N'-benzyl-N-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111641258

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide (CID 111842778) is 2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide is COc1ccc(C/N=C(\NCCSc2ccccc2)NCC(=O)N(C)C)c(OC)c1.
What is the InChIKey of 2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is UEZPIFGIRHKQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-26(2)21(27)16-25-22(23-12-13-30-19-8-6-5-7-9-19)24-15-17-10-11-18(28-3)14-20(17)29-4/h5-11,14H,12-13,15-16H2,1-4H3,(H2,23,24,25).
What are the key properties of 2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 430.57 g/mol, XLogP of 2.62, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111842778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).