1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[4-(4-fluorophenoxy)butyl]-2-methylguanidine;hydroiodide

C20H31FIN5O — CID 111280608

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[4-(4-fluorophenoxy)butyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCCOc1ccc(F)cc1)NCCCn1nc(C)cc1C.I
InChIInChI=1S/C20H30FN5O.HI/c1-16-15-17(2)26(25-16)13-6-12-24-20(22-3)23-11-4-5-14-27-19-9-7-18(21)8-10-19;/h7-10,15H,4-6,11-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyYVNVSCMZXVXGKQ-UHFFFAOYSA-N
MW503.40 g/mol
LogP3.67
Rot. Bonds10

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[4-(4-fluorophenoxy)butyl]-2-methylguanidine;hydroiodide

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[4-(4-fluorophenoxy)butyl]-2-methylguanidine;hydroiodide (PubChem CID 111280608) has the molecular formula C20H31FIN5O and a molecular weight of 503.40 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[4-(4-fluorophenoxy)butyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[4-(4-fluorophenoxy)butyl]-2-methylguanidine;hydroiodide
PubChem CID111280608
Molecular FormulaC20H31FIN5O
Molecular Weight503.40 g/mol
Exact Mass503.16
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[4-(4-fluorophenoxy)butyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCCOc1ccc(F)cc1)NCCCn1nc(C)cc1C.I
InChIInChI=1S/C20H30FN5O.HI/c1-16-15-17(2)26(25-16)13-6-12-24-20(22-3)23-11-4-5-14-27-19-9-7-18(21)8-10-19;/h7-10,15H,4-6,11-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyYVNVSCMZXVXGKQ-UHFFFAOYSA-N
XLogP3.67
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.40
LogP ≤ 53.67
H-Bond Donors ≤ 52
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

1-[2-(4-bromophenoxy)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278524
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine
CID 111279153
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 111279603
1,3-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278100
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975431
1-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111787694
1-[2-(2,5-difluorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111965653
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111279884
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111278774
1-[4-(4-fluorophenoxy)butyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111233202
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-propylguanidine
CID 111225449
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide
CID 111280298

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[4-(4-fluorophenoxy)butyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[4-(4-fluorophenoxy)butyl]-2-methylguanidine;hydroiodide (CID 111280608) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[4-(4-fluorophenoxy)butyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[4-(4-fluorophenoxy)butyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[4-(4-fluorophenoxy)butyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCCCOc1ccc(F)cc1)NCCCn1nc(C)cc1C.I.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[4-(4-fluorophenoxy)butyl]-2-methylguanidine;hydroiodide?
The InChIKey is YVNVSCMZXVXGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN5O.HI/c1-16-15-17(2)26(25-16)13-6-12-24-20(22-3)23-11-4-5-14-27-19-9-7-18(21)8-10-19;/h7-10,15H,4-6,11-14H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[4-(4-fluorophenoxy)butyl]-2-methylguanidine;hydroiodide?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[4-(4-fluorophenoxy)butyl]-2-methylguanidine;hydroiodide has a molecular weight of 503.40 g/mol, XLogP of 3.67, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[4-(4-fluorophenoxy)butyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111280608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).