3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide

C16H26FIN4O — CID 111285406

IUPAC3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)NC(C)C)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C16H25FN4O.HI/c1-12(2)20-15(22)8-9-19-16(18-3)21(4)11-13-6-5-7-14(17)10-13;/h5-7,10,12H,8-9,11H2,1-4H3,(H,18,19)(H,20,22);1H
InChIKeyXKWDAWOYMZQXGA-UHFFFAOYSA-N
MW436.31 g/mol
LogP2.37
Rot. Bonds6

About 3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide

3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide (PubChem CID 111285406) has the molecular formula C16H26FIN4O and a molecular weight of 436.31 g/mol. Its IUPAC name is 3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
PubChem CID111285406
Molecular FormulaC16H26FIN4O
Molecular Weight436.31 g/mol
Exact Mass436.11
IUPAC Name3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)NC(C)C)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C16H25FN4O.HI/c1-12(2)20-15(22)8-9-19-16(18-3)21(4)11-13-6-5-7-14(17)10-13;/h5-7,10,12H,8-9,11H2,1-4H3,(H,18,19)(H,20,22);1H
InChIKeyXKWDAWOYMZQXGA-UHFFFAOYSA-N
XLogP2.37
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 52.37
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

3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylpropanamide
CID 111285185
3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111285612
3-[2-(3-fluorophenyl)ethyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 111286469
1-[4-[[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111286432
N-(2-chloro-4-methylphenyl)-3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide
CID 111285359
3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111394779
ethyl 4-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111285020
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-pentylguanidine
CID 111285287
N-[2-[[N-[(4-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111293486
3-[7-(dimethylamino)heptyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111285230
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine
CID 111285817
2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111285272

Frequently Asked Questions

What is the IUPAC name of 3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
The IUPAC name of 3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide (CID 111285406) is 3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide is C/N=C(\NCCC(=O)NC(C)C)N(C)Cc1cccc(F)c1.I.
What is the InChIKey of 3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
The InChIKey is XKWDAWOYMZQXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN4O.HI/c1-12(2)20-15(22)8-9-19-16(18-3)21(4)11-13-6-5-7-14(17)10-13;/h5-7,10,12H,8-9,11H2,1-4H3,(H,18,19)(H,20,22);1H.
What are the key properties of 3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide has a molecular weight of 436.31 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide is sourced from PubChem (CID 111285406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).