1-tert-butyl-2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]guanidine;hydroiodide

C18H29ClFIN4O — CID 111054424

IUPAC1-tert-butyl-2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]guanidine;hydroiodide
SMILESCC1CN(C(C/N=C(\N)NC(C)(C)C)c2c(F)cccc2Cl)CCO1.I
InChIInChI=1S/C18H28ClFN4O.HI/c1-12-11-24(8-9-25-12)15(10-22-17(21)23-18(2,3)4)16-13(19)6-5-7-14(16)20;/h5-7,12,15H,8-11H2,1-4H3,(H3,21,22,23);1H
InChIKeyFZKLFAOXKAFZED-UHFFFAOYSA-N
MW498.81 g/mol
LogP3.56
Rot. Bonds4

About 1-tert-butyl-2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]guanidine;hydroiodide

1-tert-butyl-2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111054424) has the molecular formula C18H29ClFIN4O and a molecular weight of 498.81 g/mol. Its IUPAC name is 1-tert-butyl-2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111054424
Molecular FormulaC18H29ClFIN4O
Molecular Weight498.81 g/mol
Exact Mass498.11
IUPAC Name1-tert-butyl-2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]guanidine;hydroiodide
SMILESCC1CN(C(C/N=C(\N)NC(C)(C)C)c2c(F)cccc2Cl)CCO1.I
InChIInChI=1S/C18H28ClFN4O.HI/c1-12-11-24(8-9-25-12)15(10-22-17(21)23-18(2,3)4)16-13(19)6-5-7-14(16)20;/h5-7,12,15H,8-11H2,1-4H3,(H3,21,22,23);1H
InChIKeyFZKLFAOXKAFZED-UHFFFAOYSA-N
XLogP3.56
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.81
LogP ≤ 53.56
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

2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-(3-methylphenyl)guanidine
CID 111054413
2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1,1,3,3-tetramethylguanidine
CID 111054439
2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111848604
2-amino-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-2-methylpropanamide
CID 119849364
2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 110980152
(2S)-2-amino-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3,3-dimethylbutanamide
CID 119849378
2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110939630
N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]acetamide
CID 51080950
1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472252
2-chloro-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]benzamide
CID 47035989
2-chloro-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-6-fluorobenzamide
CID 55714599
trans-(1S,3S)-3-amino-N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]cyclopentane-1-carboxamide
CID 125119917

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]guanidine;hydroiodide (CID 111054424) is 1-tert-butyl-2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]guanidine;hydroiodide is CC1CN(C(C/N=C(\N)NC(C)(C)C)c2c(F)cccc2Cl)CCO1.I.
What is the InChIKey of 1-tert-butyl-2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is FZKLFAOXKAFZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClFN4O.HI/c1-12-11-24(8-9-25-12)15(10-22-17(21)23-18(2,3)4)16-13(19)6-5-7-14(16)20;/h5-7,12,15H,8-11H2,1-4H3,(H3,21,22,23);1H.
What are the key properties of 1-tert-butyl-2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]guanidine;hydroiodide?
1-tert-butyl-2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 498.81 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111054424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).