1-[3-(cyclopropylmethoxy)propyl]-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide

C19H31FIN3O — CID 111393000

IUPAC1-[3-(cyclopropylmethoxy)propyl]-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCC(C)(C)c1ccccc1F.I
InChIInChI=1S/C19H30FN3O.HI/c1-19(2,16-7-4-5-8-17(16)20)14-23-18(21-3)22-11-6-12-24-13-15-9-10-15;/h4-5,7-8,15H,6,9-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyCXSMYMNVFJPSRD-UHFFFAOYSA-N
MW463.38 g/mol
LogP3.70
Rot. Bonds9

About 1-[3-(cyclopropylmethoxy)propyl]-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide

1-[3-(cyclopropylmethoxy)propyl]-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide (PubChem CID 111393000) has the molecular formula C19H31FIN3O and a molecular weight of 463.38 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
PubChem CID111393000
Molecular FormulaC19H31FIN3O
Molecular Weight463.38 g/mol
Exact Mass463.15
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCC(C)(C)c1ccccc1F.I
InChIInChI=1S/C19H30FN3O.HI/c1-19(2,16-7-4-5-8-17(16)20)14-23-18(21-3)22-11-6-12-24-13-15-9-10-15;/h4-5,7-8,15H,6,9-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyCXSMYMNVFJPSRD-UHFFFAOYSA-N
XLogP3.70
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.38
LogP ≤ 53.70
H-Bond Donors ≤ 52
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

1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409606
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111392800
1-[3-(cyclopropylmethoxy)propyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111391352
1-[3-(cyclopropylmethoxy)propyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111608226
1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644103
1-benzyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 110954544
1-[2-(cyclopropylmethoxy)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111759864
1-tert-butyl-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 110966121
1-[2-(cyclopropylmethoxy)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111759865
1-[2-(2-chlorophenyl)-2-methylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111406462
1-[2-(3-chlorophenyl)-2-methylpropyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642021
1-tert-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 110966907

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide (CID 111393000) is 1-[3-(cyclopropylmethoxy)propyl]-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCOCC1CC1)NCC(C)(C)c1ccccc1F.I.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide?
The InChIKey is CXSMYMNVFJPSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN3O.HI/c1-19(2,16-7-4-5-8-17(16)20)14-23-18(21-3)22-11-6-12-24-13-15-9-10-15;/h4-5,7-8,15H,6,9-14H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide?
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide has a molecular weight of 463.38 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111393000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).