N-benzyl-3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide

C22H30FIN4O2 — CID 111681311

IUPACN-benzyl-3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)N(C)Cc1ccccc1)NCC(C)Oc1cccc(F)c1.I
InChIInChI=1S/C22H29FN4O2.HI/c1-17(29-20-11-7-10-19(23)14-20)15-26-22(24-2)25-13-12-21(28)27(3)16-18-8-5-4-6-9-18;/h4-11,14,17H,12-13,15-16H2,1-3H3,(H2,24,25,26);1H
InChIKeyKGAASOWMKGZPPX-UHFFFAOYSA-N
MW528.41 g/mol
LogP3.42
Rot. Bonds9

About N-benzyl-3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide

N-benzyl-3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide (PubChem CID 111681311) has the molecular formula C22H30FIN4O2 and a molecular weight of 528.41 g/mol. Its IUPAC name is N-benzyl-3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-benzyl-3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
PubChem CID111681311
Molecular FormulaC22H30FIN4O2
Molecular Weight528.41 g/mol
Exact Mass528.14
IUPAC NameN-benzyl-3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)N(C)Cc1ccccc1)NCC(C)Oc1cccc(F)c1.I
InChIInChI=1S/C22H29FN4O2.HI/c1-17(29-20-11-7-10-19(23)14-20)15-26-22(24-2)25-13-12-21(28)27(3)16-18-8-5-4-6-9-18;/h4-11,14,17H,12-13,15-16H2,1-3H3,(H2,24,25,26);1H
InChIKeyKGAASOWMKGZPPX-UHFFFAOYSA-N
XLogP3.42
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.41
LogP ≤ 53.42
H-Bond Donors ≤ 52
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'}

Analyze N-benzyl-3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111492793
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111681899
1-[3-(dimethylamino)propyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111681479
1-(3-benzylsulfonylpropyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111681123
1-(2-ethoxyethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682003
1-(2-ethoxyethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111682004
N-benzyl-3-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111638803
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111681420
1-[2-(benzenesulfonamido)ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111681328
methyl 3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111680931
1-[2-(3-fluorophenoxy)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111503140
methyl 7-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111681436

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide?
The IUPAC name of N-benzyl-3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide (CID 111681311) is N-benzyl-3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide.
What is the SMILES notation for N-benzyl-3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide?
The canonical SMILES for N-benzyl-3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide is C/N=C(\NCCC(=O)N(C)Cc1ccccc1)NCC(C)Oc1cccc(F)c1.I.
What is the InChIKey of N-benzyl-3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide?
The InChIKey is KGAASOWMKGZPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O2.HI/c1-17(29-20-11-7-10-19(23)14-20)15-26-22(24-2)25-13-12-21(28)27(3)16-18-8-5-4-6-9-18;/h4-11,14,17H,12-13,15-16H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of N-benzyl-3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide?
N-benzyl-3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide has a molecular weight of 528.41 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide is sourced from PubChem (CID 111681311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).