1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

C17H25ClFIN4O — CID 111818745

IUPAC1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESI.N/C(=N\CCCN1CCOCC1)NC1CC1c1c(F)cccc1Cl
InChIInChI=1S/C17H24ClFN4O.HI/c18-13-3-1-4-14(19)16(13)12-11-15(12)22-17(20)21-5-2-6-23-7-9-24-10-8-23;/h1,3-4,12,15H,2,5-11H2,(H3,20,21,22);1H
InChIKeyDONUEMJNAGQYHS-UHFFFAOYSA-N
MW482.77 g/mol
LogP2.58
Rot. Bonds6

About 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111818745) has the molecular formula C17H25ClFIN4O and a molecular weight of 482.77 g/mol. Its IUPAC name is 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111818745
Molecular FormulaC17H25ClFIN4O
Molecular Weight482.77 g/mol
Exact Mass482.07
IUPAC Name1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESI.N/C(=N\CCCN1CCOCC1)NC1CC1c1c(F)cccc1Cl
InChIInChI=1S/C17H24ClFN4O.HI/c18-13-3-1-4-14(19)16(13)12-11-15(12)22-17(20)21-5-2-6-23-7-9-24-10-8-23;/h1,3-4,12,15H,2,5-11H2,(H3,20,21,22);1H
InChIKeyDONUEMJNAGQYHS-UHFFFAOYSA-N
XLogP2.58
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.77
LogP ≤ 52.58
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'}

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Related Compounds

2-(3-morpholin-4-ylpropyl)-1-(2-phenylcyclopropyl)guanidine;hydroiodide
CID 111046104
1-[2-(4-bromophenyl)cyclopropyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111096214
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-prop-2-enylguanidine;hydroiodide
CID 119148154
2-(3-morpholin-4-ylpropyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
CID 111819277
1-[2-(2,6-difluorophenyl)cyclopropyl]-3-ethyl-2-(2-morpholin-4-ylethyl)guanidine
CID 111793180
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111818754
N-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-N'-ethyl-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide
CID 119160786
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111774591
1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine;hydroiodide
CID 119147959
N-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111456383
1-[2-(2,6-difluorophenyl)cyclopropyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111797171
1-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine
CID 122082415

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111818745) is 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is I.N/C(=N\CCCN1CCOCC1)NC1CC1c1c(F)cccc1Cl.
What is the InChIKey of 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is DONUEMJNAGQYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClFN4O.HI/c18-13-3-1-4-14(19)16(13)12-11-15(12)22-17(20)21-5-2-6-23-7-9-24-10-8-23;/h1,3-4,12,15H,2,5-11H2,(H3,20,21,22);1H.
What are the key properties of 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 482.77 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111818745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).