N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]acetamide;hydroiodide

C17H27IN4O — CID 111359571

IUPACN,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESC=C(C)CN/C(=N\Cc1ccccc1C)NCC(=O)N(C)C.I
InChIInChI=1S/C17H26N4O.HI/c1-13(2)10-18-17(20-12-16(22)21(4)5)19-11-15-9-7-6-8-14(15)3;/h6-9H,1,10-12H2,2-5H3,(H2,18,19,20);1H
InChIKeyKRRHMIMIOIWNQU-UHFFFAOYSA-N
MW430.33 g/mol
LogP2.31
Rot. Bonds6

About N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111359571) has the molecular formula C17H27IN4O and a molecular weight of 430.33 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111359571
Molecular FormulaC17H27IN4O
Molecular Weight430.33 g/mol
Exact Mass430.12
IUPAC NameN,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESC=C(C)CN/C(=N\Cc1ccccc1C)NCC(=O)N(C)C.I
InChIInChI=1S/C17H26N4O.HI/c1-13(2)10-18-17(20-12-16(22)21(4)5)19-11-15-9-7-6-8-14(15)3;/h6-9H,1,10-12H2,2-5H3,(H2,18,19,20);1H
InChIKeyKRRHMIMIOIWNQU-UHFFFAOYSA-N
XLogP2.31
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111777465
2-[[N'-[(4-bromo-2-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111786029
N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111360378
N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111557000
2-[[N'-[(2-methoxy-4-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110046474
2-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111636503
N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111363748
N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111364802
N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 110045189
N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111364944
N-ethyl-2-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111360785
2-[[N'-[(2-chlorophenyl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111768195

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]acetamide;hydroiodide (CID 111359571) is N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]acetamide;hydroiodide is C=C(C)CN/C(=N\Cc1ccccc1C)NCC(=O)N(C)C.I.
What is the InChIKey of N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is KRRHMIMIOIWNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O.HI/c1-13(2)10-18-17(20-12-16(22)21(4)5)19-11-15-9-7-6-8-14(15)3;/h6-9H,1,10-12H2,2-5H3,(H2,18,19,20);1H.
What are the key properties of N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 430.33 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111359571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).