3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide

C16H27IN4O2 — CID 109407642

IUPAC3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)N(C)C)NCC(CO)c1ccccc1.I
InChIInChI=1S/C16H26N4O2.HI/c1-17-16(18-10-9-15(22)20(2)3)19-11-14(12-21)13-7-5-4-6-8-13;/h4-8,14,21H,9-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyPMLFBVXBUTVSQN-UHFFFAOYSA-N
MW434.32 g/mol
LogP1.02
Rot. Bonds7

About 3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide

3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide (PubChem CID 109407642) has the molecular formula C16H27IN4O2 and a molecular weight of 434.32 g/mol. Its IUPAC name is 3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
PubChem CID109407642
Molecular FormulaC16H27IN4O2
Molecular Weight434.32 g/mol
Exact Mass434.12
IUPAC Name3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)N(C)C)NCC(CO)c1ccccc1.I
InChIInChI=1S/C16H26N4O2.HI/c1-17-16(18-10-9-15(22)20(2)3)19-11-14(12-21)13-7-5-4-6-8-13;/h4-8,14,21H,9-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyPMLFBVXBUTVSQN-UHFFFAOYSA-N
XLogP1.02
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
CID 109408150
N,N-dimethyl-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111326225
ethyl 4-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 109408782
N-[3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 109409693
tert-butyl N-[2-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 109409688
1-(3-fluoropropyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109407562
N,N-dimethyl-3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111134186
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 109407564
1-(2-ethylsulfonylethyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109407705
1-[3-[di(propan-2-yl)amino]propyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109409597
N-cyclopropyl-4-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 109409976
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(N-methylanilino)propyl]guanidine;hydroiodide
CID 109408317

Frequently Asked Questions

What is the IUPAC name of 3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide?
The IUPAC name of 3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide (CID 109407642) is 3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide is C/N=C(\NCCC(=O)N(C)C)NCC(CO)c1ccccc1.I.
What is the InChIKey of 3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide?
The InChIKey is PMLFBVXBUTVSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2.HI/c1-17-16(18-10-9-15(22)20(2)3)19-11-14(12-21)13-7-5-4-6-8-13;/h4-8,14,21H,9-12H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide?
3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide has a molecular weight of 434.32 g/mol, XLogP of 1.02, 7 rotatable bonds, 3 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,N-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 109407642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).