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

C17H28N4O2 — CID 109408150

IUPAC3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)CCN/C(=N\C)NCC(CO)c1ccccc1
InChIInChI=1S/C17H28N4O2/c1-3-10-19-16(23)9-11-20-17(18-2)21-12-15(13-22)14-7-5-4-6-8-14/h4-8,15,22H,3,9-13H2,1-2H3,(H,19,23)(H2,18,20,21)
InChIKeyVTTFOSGJTFTUIZ-UHFFFAOYSA-N
MW320.44 g/mol
LogP0.84
Rot. Bonds9

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

3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide (PubChem CID 109408150) 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-propylpropanamide.

Molecular Properties

Compound Name3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
PubChem CID109408150
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)CCN/C(=N\C)NCC(CO)c1ccccc1
InChIInChI=1S/C17H28N4O2/c1-3-10-19-16(23)9-11-20-17(18-2)21-12-15(13-22)14-7-5-4-6-8-14/h4-8,15,22H,3,9-13H2,1-2H3,(H,19,23)(H2,18,20,21)
InChIKeyVTTFOSGJTFTUIZ-UHFFFAOYSA-N
XLogP0.84
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 50.84
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

3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109407642
1-(2-ethylsulfonylethyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109407705
ethyl 4-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 109408782
N-(4-bromo-2-methylphenyl)-3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 109409714
N-[3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 109409693
N-benzyl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide
CID 111225373
N-cyclopropyl-4-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 109409976
2-fluoro-N-[2-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 109409105
1-(3-fluoropropyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109407562
1-(4-ethoxybutyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109409736
3-[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111621631
3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111636633

Frequently Asked Questions

What is the IUPAC name of 3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide?
The IUPAC name of 3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide (CID 109408150) is 3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide.
What is the SMILES notation for 3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide?
The canonical SMILES for 3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide is CCCNC(=O)CCN/C(=N\C)NCC(CO)c1ccccc1.
What is the InChIKey of 3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide?
The InChIKey is VTTFOSGJTFTUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-3-10-19-16(23)9-11-20-17(18-2)21-12-15(13-22)14-7-5-4-6-8-14/h4-8,15,22H,3,9-13H2,1-2H3,(H,19,23)(H2,18,20,21).
What are the key properties of 3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide?
3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide has a molecular weight of 320.44 g/mol, XLogP of 0.84, 9 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-propylpropanamide is sourced from PubChem (CID 109408150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).