N-(4-fluorophenyl)-2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide

C18H28FIN4O3 — CID 111407882

IUPACN-(4-fluorophenyl)-2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCCCOCC1CCCO1)NCC(=O)Nc1ccc(F)cc1.I
InChIInChI=1S/C18H27FN4O3.HI/c1-20-18(21-9-3-10-25-13-16-4-2-11-26-16)22-12-17(24)23-15-7-5-14(19)6-8-15;/h5-8,16H,2-4,9-13H2,1H3,(H,23,24)(H2,20,21,22);1H
InChIKeyAPWLTGFLERXURJ-UHFFFAOYSA-N
MW494.35 g/mol
LogP2.13
Rot. Bonds9

About N-(4-fluorophenyl)-2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide

N-(4-fluorophenyl)-2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111407882) has the molecular formula C18H28FIN4O3 and a molecular weight of 494.35 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111407882
Molecular FormulaC18H28FIN4O3
Molecular Weight494.35 g/mol
Exact Mass494.12
IUPAC NameN-(4-fluorophenyl)-2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCCCOCC1CCCO1)NCC(=O)Nc1ccc(F)cc1.I
InChIInChI=1S/C18H27FN4O3.HI/c1-20-18(21-9-3-10-25-13-16-4-2-11-26-16)22-12-17(24)23-15-7-5-14(19)6-8-15;/h5-8,16H,2-4,9-13H2,1H3,(H,23,24)(H2,20,21,22);1H
InChIKeyAPWLTGFLERXURJ-UHFFFAOYSA-N
XLogP2.13
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.35
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-ethylphenyl)-2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111408640
1-(4-fluorophenyl)-3-[3-(oxolan-2-ylmethoxy)propyl]urea
CID 18101613
N-(4-fluorophenyl)-2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111404781
1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408260
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408476
1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111965857
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111276800
N-[2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111409222
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407594
1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409228
N-[4-[[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111408917
N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111408656

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-(4-fluorophenyl)-2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 111407882) is N-(4-fluorophenyl)-2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-(4-fluorophenyl)-2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide is C/N=C(\NCCCOCC1CCCO1)NCC(=O)Nc1ccc(F)cc1.I.
What is the InChIKey of N-(4-fluorophenyl)-2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is APWLTGFLERXURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN4O3.HI/c1-20-18(21-9-3-10-25-13-16-4-2-11-26-16)22-12-17(24)23-15-7-5-14(19)6-8-15;/h5-8,16H,2-4,9-13H2,1H3,(H,23,24)(H2,20,21,22);1H.
What are the key properties of N-(4-fluorophenyl)-2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide?
N-(4-fluorophenyl)-2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 494.35 g/mol, XLogP of 2.13, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111407882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).