1-iodo-1-[[2-(3-phenoxypropoxy)phenyl]methyl]guanidine

C17H20IN3O2 — CID 121451139

IUPAC1-iodo-1-[[2-(3-phenoxypropoxy)phenyl]methyl]guanidine
SMILES[H]/N=C(\N)N(I)Cc1ccccc1OCCCOc1ccccc1
InChIInChI=1S/C17H20IN3O2/c18-21(17(19)20)13-14-7-4-5-10-16(14)23-12-6-11-22-15-8-2-1-3-9-15/h1-5,7-10H,6,11-13H2,(H3,19,20)
InChIKeyYPPOVFDQICDDQD-UHFFFAOYSA-N
MW425.27 g/mol
LogP3.58
Rot. Bonds8

About 1-iodo-1-[[2-(3-phenoxypropoxy)phenyl]methyl]guanidine

1-iodo-1-[[2-(3-phenoxypropoxy)phenyl]methyl]guanidine (PubChem CID 121451139) has the molecular formula C17H20IN3O2 and a molecular weight of 425.27 g/mol. Its IUPAC name is 1-iodo-1-[[2-(3-phenoxypropoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-iodo-1-[[2-(3-phenoxypropoxy)phenyl]methyl]guanidine
PubChem CID121451139
Molecular FormulaC17H20IN3O2
Molecular Weight425.27 g/mol
Exact Mass425.06
IUPAC Name1-iodo-1-[[2-(3-phenoxypropoxy)phenyl]methyl]guanidine
SMILES[H]/N=C(\N)N(I)Cc1ccccc1OCCCOc1ccccc1
InChIInChI=1S/C17H20IN3O2/c18-21(17(19)20)13-14-7-4-5-10-16(14)23-12-6-11-22-15-8-2-1-3-9-15/h1-5,7-10H,6,11-13H2,(H3,19,20)
InChIKeyYPPOVFDQICDDQD-UHFFFAOYSA-N
XLogP3.58
TPSA71.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.27
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

ethane;1-methyl-1-[[2-(3-phenoxypropoxy)phenyl]methyl]guanidine
CID 145110951
1-[[5-bromo-2-(3-phenoxypropoxy)phenyl]methyl]-1-methylguanidine
CID 121451146
1-methyl-1-[(2-phenoxyphenyl)methyl]guanidine
CID 121451349
2-[2-(3-phenoxypropoxy)phenyl]ethanol
CID 107258184
2-[2-(4-phenoxybutoxy)phenyl]acetic acid
CID 154276164
4-[2-(2-ethylphenoxy)ethoxy]benzenecarboximidamide
CID 61300591
2-(2-phenoxyethoxy)ethanimidamide
CID 24689502
1-methyl-1-(1-phenoxypropan-2-yl)guanidine
CID 139746217
2-fluoro-6-(3-phenoxypropoxy)benzenecarbothioamide
CID 62936444
3-[3-phenoxypropyl(propan-2-yl)amino]propanimidamide
CID 62937826
1-methoxy-2-(4-phenoxybutoxy)benzene
CID 2252132
1-bromo-2-(3-phenoxypropoxy)benzene
CID 60665314

Frequently Asked Questions

What is the IUPAC name of 1-iodo-1-[[2-(3-phenoxypropoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-iodo-1-[[2-(3-phenoxypropoxy)phenyl]methyl]guanidine (CID 121451139) is 1-iodo-1-[[2-(3-phenoxypropoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-iodo-1-[[2-(3-phenoxypropoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-iodo-1-[[2-(3-phenoxypropoxy)phenyl]methyl]guanidine is [H]/N=C(\N)N(I)Cc1ccccc1OCCCOc1ccccc1.
What is the InChIKey of 1-iodo-1-[[2-(3-phenoxypropoxy)phenyl]methyl]guanidine?
The InChIKey is YPPOVFDQICDDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20IN3O2/c18-21(17(19)20)13-14-7-4-5-10-16(14)23-12-6-11-22-15-8-2-1-3-9-15/h1-5,7-10H,6,11-13H2,(H3,19,20).
What are the key properties of 1-iodo-1-[[2-(3-phenoxypropoxy)phenyl]methyl]guanidine?
1-iodo-1-[[2-(3-phenoxypropoxy)phenyl]methyl]guanidine has a molecular weight of 425.27 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-1-[[2-(3-phenoxypropoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 121451139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).