N-benzyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide

C21H28FIN4O — CID 111232840

IUPACN-benzyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCCC(=O)N(C)Cc1ccccc1.I
InChIInChI=1S/C21H27FN4O.HI/c1-3-23-21(25-15-17-9-11-19(22)12-10-17)24-14-13-20(27)26(2)16-18-7-5-4-6-8-18;/h4-12H,3,13-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyMQSSTZCNIHKDMJ-UHFFFAOYSA-N
MW498.38 g/mol
LogP3.55
Rot. Bonds8

About N-benzyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide

N-benzyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide (PubChem CID 111232840) has the molecular formula C21H28FIN4O and a molecular weight of 498.38 g/mol. Its IUPAC name is N-benzyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-benzyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
PubChem CID111232840
Molecular FormulaC21H28FIN4O
Molecular Weight498.38 g/mol
Exact Mass498.13
IUPAC NameN-benzyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCCC(=O)N(C)Cc1ccccc1.I
InChIInChI=1S/C21H27FN4O.HI/c1-3-23-21(25-15-17-9-11-19(22)12-10-17)24-14-13-20(27)26(2)16-18-7-5-4-6-8-18;/h4-12H,3,13-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyMQSSTZCNIHKDMJ-UHFFFAOYSA-N
XLogP3.55
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.38
LogP ≤ 53.55
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-benzyl-3-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111184125
N-benzyl-3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide
CID 111853106
N-benzyl-3-[[N-ethyl-N'-(3-methylbutyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 110978436
N-benzyl-3-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111606430
N-benzyl-3-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111224268
N-benzyl-3-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111015196
N-benzyl-3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-methylpropanamide
CID 111627434
2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111233480
N-[3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111231054
N-benzyl-3-[[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111401584
4-[[[[3-[benzyl(methyl)amino]propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875088
1-[2-[benzyl(methyl)amino]ethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111181866

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide?
The IUPAC name of N-benzyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide (CID 111232840) is N-benzyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide.
What is the SMILES notation for N-benzyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide?
The canonical SMILES for N-benzyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide is CCN/C(=N\Cc1ccc(F)cc1)NCCC(=O)N(C)Cc1ccccc1.I.
What is the InChIKey of N-benzyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide?
The InChIKey is MQSSTZCNIHKDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O.HI/c1-3-23-21(25-15-17-9-11-19(22)12-10-17)24-14-13-20(27)26(2)16-18-7-5-4-6-8-18;/h4-12H,3,13-16H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of N-benzyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide?
N-benzyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide has a molecular weight of 498.38 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide is sourced from PubChem (CID 111232840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).