2-[[N'-[(2-methoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C21H29IN4O2S — CID 111769682

IUPAC2-[[N'-[(2-methoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOc1ccccc1C/N=C(\NCCSc1ccccc1)NCC(=O)N(C)C.I
InChIInChI=1S/C21H28N4O2S.HI/c1-25(2)20(26)16-24-21(22-13-14-28-18-10-5-4-6-11-18)23-15-17-9-7-8-12-19(17)27-3;/h4-12H,13-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyKEMODWKPFIQQNX-UHFFFAOYSA-N
MW528.46 g/mol
LogP3.23
Rot. Bonds9

About 2-[[N'-[(2-methoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-[(2-methoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111769682) has the molecular formula C21H29IN4O2S and a molecular weight of 528.46 g/mol. Its IUPAC name is 2-[[N'-[(2-methoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-[(2-methoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111769682
Molecular FormulaC21H29IN4O2S
Molecular Weight528.46 g/mol
Exact Mass528.11
IUPAC Name2-[[N'-[(2-methoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOc1ccccc1C/N=C(\NCCSc1ccccc1)NCC(=O)N(C)C.I
InChIInChI=1S/C21H28N4O2S.HI/c1-25(2)20(26)16-24-21(22-13-14-28-18-10-5-4-6-11-18)23-15-17-9-7-8-12-19(17)27-3;/h4-12H,13-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyKEMODWKPFIQQNX-UHFFFAOYSA-N
XLogP3.23
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.46
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111842475
2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111842778
2-[[N'-[(2-fluorophenyl)methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111770087
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373816
2-[[N-butyl-N'-[(2-ethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365089
2-[[N-[2-(2-methoxyphenyl)ethyl]-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111907162
2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111544778
2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111982990
2-[[N-ethyl-N'-[[2-(3-methylbutoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365907
2-[[N'-[(2-methoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111906795
2-[[N-(2-methoxyethyl)-N'-[(4-methyl-2-phenoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045208
2-[[N'-[(2-methoxyphenyl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111906782

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(2-methoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-[(2-methoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 111769682) is 2-[[N'-[(2-methoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-[(2-methoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-[(2-methoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is COc1ccccc1C/N=C(\NCCSc1ccccc1)NCC(=O)N(C)C.I.
What is the InChIKey of 2-[[N'-[(2-methoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is KEMODWKPFIQQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S.HI/c1-25(2)20(26)16-24-21(22-13-14-28-18-10-5-4-6-11-18)23-15-17-9-7-8-12-19(17)27-3;/h4-12H,13-16H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-[[N'-[(2-methoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N'-[(2-methoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 528.46 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(2-methoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111769682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).