1-(cyclopropylmethyl)-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide

C18H28FIN4O — CID 111869687

IUPAC1-(cyclopropylmethyl)-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC1CC1)NCC(c1cccc(F)c1)N1CCOCC1.I
InChIInChI=1S/C18H27FN4O.HI/c1-20-18(21-12-14-5-6-14)22-13-17(23-7-9-24-10-8-23)15-3-2-4-16(19)11-15;/h2-4,11,14,17H,5-10,12-13H2,1H3,(H2,20,21,22);1H
InChIKeyQZNGYLZOJJBQDI-UHFFFAOYSA-N
MW462.35 g/mol
LogP2.39
Rot. Bonds6

About 1-(cyclopropylmethyl)-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide

1-(cyclopropylmethyl)-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111869687) has the molecular formula C18H28FIN4O and a molecular weight of 462.35 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
PubChem CID111869687
Molecular FormulaC18H28FIN4O
Molecular Weight462.35 g/mol
Exact Mass462.13
IUPAC Name1-(cyclopropylmethyl)-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC1CC1)NCC(c1cccc(F)c1)N1CCOCC1.I
InChIInChI=1S/C18H27FN4O.HI/c1-20-18(21-12-14-5-6-14)22-13-17(23-7-9-24-10-8-23)15-3-2-4-16(19)11-15;/h2-4,11,14,17H,5-10,12-13H2,1H3,(H2,20,21,22);1H
InChIKeyQZNGYLZOJJBQDI-UHFFFAOYSA-N
XLogP2.39
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.35
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(cyclopropylmethyl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111311739
1-cyclopentyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 110990466
1-cyclohexyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 110957533
1-[2-(4-fluorophenyl)ethyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111230443
1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-pentylguanidine
CID 111129059
1-(cyclopropylmethyl)-2-methyl-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111867329
1-butan-2-yl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 110943878
1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111251244
1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111251245
1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898847
1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111913917
1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111691488

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(cyclopropylmethyl)-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide (CID 111869687) is 1-(cyclopropylmethyl)-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(cyclopropylmethyl)-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCC1CC1)NCC(c1cccc(F)c1)N1CCOCC1.I.
What is the InChIKey of 1-(cyclopropylmethyl)-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide?
The InChIKey is QZNGYLZOJJBQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN4O.HI/c1-20-18(21-12-14-5-6-14)22-13-17(23-7-9-24-10-8-23)15-3-2-4-16(19)11-15;/h2-4,11,14,17H,5-10,12-13H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-(cyclopropylmethyl)-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide?
1-(cyclopropylmethyl)-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 462.35 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111869687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).