N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide

C22H31IN4O3S — CID 110047041

IUPACN,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESCc1cc(C/N=C(\NCC(=O)N(C)C)NC(C)c2ccccc2)ccc1S(C)(=O)=O.I
InChIInChI=1S/C22H30N4O3S.HI/c1-16-13-18(11-12-20(16)30(5,28)29)14-23-22(24-15-21(27)26(3)4)25-17(2)19-9-7-6-8-10-19;/h6-13,17H,14-15H2,1-5H3,(H2,23,24,25);1H
InChIKeyOLNHPGWTFXPCBR-UHFFFAOYSA-N
MW558.49 g/mol
LogP2.90
Rot. Bonds7

About N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 110047041) has the molecular formula C22H31IN4O3S and a molecular weight of 558.49 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID110047041
Molecular FormulaC22H31IN4O3S
Molecular Weight558.49 g/mol
Exact Mass558.12
IUPAC NameN,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESCc1cc(C/N=C(\NCC(=O)N(C)C)NC(C)c2ccccc2)ccc1S(C)(=O)=O.I
InChIInChI=1S/C22H30N4O3S.HI/c1-16-13-18(11-12-20(16)30(5,28)29)14-23-22(24-15-21(27)26(3)4)25-17(2)19-9-7-6-8-10-19;/h6-13,17H,14-15H2,1-5H3,(H2,23,24,25);1H
InChIKeyOLNHPGWTFXPCBR-UHFFFAOYSA-N
XLogP2.90
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.49
LogP ≤ 52.90
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[N'-[(3-fluoro-4-methylphenyl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545804
N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]acetamide
CID 110047054
4-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-(1-phenylethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111545959
N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide
CID 110047086
2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(1-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545762
2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-naphthalen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110037918
N,N-dimethyl-2-[[N-(1-phenylethyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]acetamide
CID 111545799
4-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 110950069
2-[(N'-benzyl-N-tert-butylcarbamimidoyl)amino]-N,N-dimethylacetamide;hydroiodide
CID 110966559
N,N-dimethyl-2-[[N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111546004
2-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110033592
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948077

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide (CID 110047041) is N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide is Cc1cc(C/N=C(\NCC(=O)N(C)C)NC(C)c2ccccc2)ccc1S(C)(=O)=O.I.
What is the InChIKey of N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is OLNHPGWTFXPCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S.HI/c1-16-13-18(11-12-20(16)30(5,28)29)14-23-22(24-15-21(27)26(3)4)25-17(2)19-9-7-6-8-10-19;/h6-13,17H,14-15H2,1-5H3,(H2,23,24,25);1H.
What are the key properties of N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 558.49 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 110047041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).