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

C17H29IN4O — CID 111777465

IUPACN,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESCc1ccccc1C/N=C(/NCC(=O)N(C)C)NCC(C)C.I
InChIInChI=1S/C17H28N4O.HI/c1-13(2)10-18-17(20-12-16(22)21(4)5)19-11-15-9-7-6-8-14(15)3;/h6-9,13H,10-12H2,1-5H3,(H2,18,19,20);1H
InChIKeyYYAOQHRARKNSJZ-UHFFFAOYSA-N
MW432.35 g/mol
LogP2.39
Rot. Bonds6

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

N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111777465) has the molecular formula C17H29IN4O and a molecular weight of 432.35 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111777465
Molecular FormulaC17H29IN4O
Molecular Weight432.35 g/mol
Exact Mass432.14
IUPAC NameN,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESCc1ccccc1C/N=C(/NCC(=O)N(C)C)NCC(C)C.I
InChIInChI=1S/C17H28N4O.HI/c1-13(2)10-18-17(20-12-16(22)21(4)5)19-11-15-9-7-6-8-14(15)3;/h6-9,13H,10-12H2,1-5H3,(H2,18,19,20);1H
InChIKeyYYAOQHRARKNSJZ-UHFFFAOYSA-N
XLogP2.39
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 52.39
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'}

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Related Compounds

N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111359571
N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111360378
2-[[N'-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111753588
4-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-(2-methylpropylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111777858
2-[[N'-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111768338
2-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111636503
N,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111777621
2-[[N'-[(4-methoxyphenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111768575
N,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111777514
2-[[N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045958
2-[[N-ethyl-N'-[[2-(3-methylbutoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365907
2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048111

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]acetamide;hydroiodide (CID 111777465) is N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]acetamide;hydroiodide is Cc1ccccc1C/N=C(/NCC(=O)N(C)C)NCC(C)C.I.
What is the InChIKey of N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is YYAOQHRARKNSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O.HI/c1-13(2)10-18-17(20-12-16(22)21(4)5)19-11-15-9-7-6-8-14(15)3;/h6-9,13H,10-12H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 432.35 g/mol, XLogP of 2.39, 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-methylpropyl)carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111777465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).