3-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide

C17H29IN4O — CID 111649079

IUPAC3-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)N(C)C)NCCc1cc(C)cc(C)c1.I
InChIInChI=1S/C17H28N4O.HI/c1-13-10-14(2)12-15(11-13)6-8-19-17(18-3)20-9-7-16(22)21(4)5;/h10-12H,6-9H2,1-5H3,(H2,18,19,20);1H
InChIKeyPOTNUJDLBNTHRY-UHFFFAOYSA-N
MW432.35 g/mol
LogP2.11
Rot. Bonds6

About 3-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide

3-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide (PubChem CID 111649079) has the molecular formula C17H29IN4O and a molecular weight of 432.35 g/mol. Its IUPAC name is 3-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
PubChem CID111649079
Molecular FormulaC17H29IN4O
Molecular Weight432.35 g/mol
Exact Mass432.14
IUPAC Name3-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)N(C)C)NCCc1cc(C)cc(C)c1.I
InChIInChI=1S/C17H28N4O.HI/c1-13-10-14(2)12-15(11-13)6-8-19-17(18-3)20-9-7-16(22)21(4)5;/h10-12H,6-9H2,1-5H3,(H2,18,19,20);1H
InChIKeyPOTNUJDLBNTHRY-UHFFFAOYSA-N
XLogP2.11
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 ≤ 52.11
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-3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111134186
propan-2-yl 3-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111648953
3-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylpropanamide
CID 111648716
1-[3-(dimethylamino)propyl]-3-[2-(3,5-dimethylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111649259
3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111379884
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-methylguanidine
CID 111648670
N,N-dimethyl-3-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111973793
N,N-dimethyl-3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111277048
2-[[butylamino-[2-(3,5-dimethylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111649584
N,N-dimethyl-3-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111863731
1-[2-(3,5-dimethylphenyl)ethyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 111649066
N-tert-butyl-2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111649380

Frequently Asked Questions

What is the IUPAC name of 3-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide?
The IUPAC name of 3-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide (CID 111649079) is 3-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide is C/N=C(\NCCC(=O)N(C)C)NCCc1cc(C)cc(C)c1.I.
What is the InChIKey of 3-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide?
The InChIKey is POTNUJDLBNTHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O.HI/c1-13-10-14(2)12-15(11-13)6-8-19-17(18-3)20-9-7-16(22)21(4)5;/h10-12H,6-9H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 3-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide?
3-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide has a molecular weight of 432.35 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 111649079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).