3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N,2,2-trimethylpropanamide

C17H28N4O2 — CID 109408599

IUPAC3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N,2,2-trimethylpropanamide
SMILESC/N=C(/NCC(CO)c1ccccc1)NCC(C)(C)C(=O)NC
InChIInChI=1S/C17H28N4O2/c1-17(2,15(23)18-3)12-21-16(19-4)20-10-14(11-22)13-8-6-5-7-9-13/h5-9,14,22H,10-12H2,1-4H3,(H,18,23)(H2,19,20,21)
InChIKeyKNJAAGNYEFLGHW-UHFFFAOYSA-N
MW320.44 g/mol
LogP0.70
Rot. Bonds7

About 3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N,2,2-trimethylpropanamide

3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N,2,2-trimethylpropanamide (PubChem CID 109408599) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N,2,2-trimethylpropanamide.

Molecular Properties

Compound Name3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N,2,2-trimethylpropanamide
PubChem CID109408599
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N,2,2-trimethylpropanamide
SMILESC/N=C(/NCC(CO)c1ccccc1)NCC(C)(C)C(=O)NC
InChIInChI=1S/C17H28N4O2/c1-17(2,15(23)18-3)12-21-16(19-4)20-10-14(11-22)13-8-6-5-7-9-13/h5-9,14,22H,10-12H2,1-4H3,(H,18,23)(H2,19,20,21)
InChIKeyKNJAAGNYEFLGHW-UHFFFAOYSA-N
XLogP0.70
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-ethylsulfonylethyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109407705
N-[3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 109409693
3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109407642
3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
CID 109408150
tert-butyl N-[2-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 109409688
2-fluoro-N-[2-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 109409105
ethyl 4-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 109408782
1-(3-fluoropropyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109407562
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 109408697
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 109410841
1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109407620
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 109408162

Frequently Asked Questions

What is the IUPAC name of 3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N,2,2-trimethylpropanamide?
The IUPAC name of 3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N,2,2-trimethylpropanamide (CID 109408599) is 3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N,2,2-trimethylpropanamide.
What is the SMILES notation for 3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N,2,2-trimethylpropanamide?
The canonical SMILES for 3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N,2,2-trimethylpropanamide is C/N=C(/NCC(CO)c1ccccc1)NCC(C)(C)C(=O)NC.
What is the InChIKey of 3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N,2,2-trimethylpropanamide?
The InChIKey is KNJAAGNYEFLGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-17(2,15(23)18-3)12-21-16(19-4)20-10-14(11-22)13-8-6-5-7-9-13/h5-9,14,22H,10-12H2,1-4H3,(H,18,23)(H2,19,20,21).
What are the key properties of 3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N,2,2-trimethylpropanamide?
3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N,2,2-trimethylpropanamide has a molecular weight of 320.44 g/mol, XLogP of 0.70, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N,2,2-trimethylpropanamide is sourced from PubChem (CID 109408599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).