3-[3-(cyclopropylmethoxy)propyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide

C17H27FIN3O — CID 111285372

IUPAC3-[3-(cyclopropylmethoxy)propyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C17H26FN3O.HI/c1-19-17(20-9-4-10-22-13-14-7-8-14)21(2)12-15-5-3-6-16(18)11-15;/h3,5-6,11,14H,4,7-10,12-13H2,1-2H3,(H,19,20);1H
InChIKeyDSURILQFAXPDPH-UHFFFAOYSA-N
MW435.33 g/mol
LogP3.27
Rot. Bonds8

About 3-[3-(cyclopropylmethoxy)propyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide

3-[3-(cyclopropylmethoxy)propyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111285372) has the molecular formula C17H27FIN3O and a molecular weight of 435.33 g/mol. Its IUPAC name is 3-[3-(cyclopropylmethoxy)propyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[3-(cyclopropylmethoxy)propyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111285372
Molecular FormulaC17H27FIN3O
Molecular Weight435.33 g/mol
Exact Mass435.12
IUPAC Name3-[3-(cyclopropylmethoxy)propyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C17H26FN3O.HI/c1-19-17(20-9-4-10-22-13-14-7-8-14)21(2)12-15-5-3-6-16(18)11-15;/h3,5-6,11,14H,4,7-10,12-13H2,1-2H3,(H,19,20);1H
InChIKeyDSURILQFAXPDPH-UHFFFAOYSA-N
XLogP3.27
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.33
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

3-(3-cyclopentyloxypropyl)-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111285014
2-[3-(cyclopropylmethoxy)propyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 111285375
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-pentylguanidine
CID 111285287
1-[3-(cyclopropylmethoxy)propyl]-3-[3-(3-fluorophenyl)propyl]-2-methylguanidine
CID 111839753
3-[7-(dimethylamino)heptyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111285230
3-[2-(3-fluorophenyl)ethyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 111286469
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine
CID 111285817
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111285241
ethyl 4-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111285020
1-[3-(cyclopropylmethoxy)propyl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111390660
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111285864
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111285561

Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclopropylmethoxy)propyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 3-[3-(cyclopropylmethoxy)propyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide (CID 111285372) is 3-[3-(cyclopropylmethoxy)propyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-[3-(cyclopropylmethoxy)propyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-[3-(cyclopropylmethoxy)propyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(\NCCCOCC1CC1)N(C)Cc1cccc(F)c1.I.
What is the InChIKey of 3-[3-(cyclopropylmethoxy)propyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is DSURILQFAXPDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O.HI/c1-19-17(20-9-4-10-22-13-14-7-8-14)21(2)12-15-5-3-6-16(18)11-15;/h3,5-6,11,14H,4,7-10,12-13H2,1-2H3,(H,19,20);1H.
What are the key properties of 3-[3-(cyclopropylmethoxy)propyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
3-[3-(cyclopropylmethoxy)propyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 435.33 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclopropylmethoxy)propyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111285372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).