1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine

C22H30FN5O — CID 111625554

IUPAC1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
SMILESC/N=C(/NCc1cccnc1N1CCOCC1)NCC(C)(C)c1cccc(F)c1
InChIInChI=1S/C22H30FN5O/c1-22(2,18-7-4-8-19(23)14-18)16-27-21(24-3)26-15-17-6-5-9-25-20(17)28-10-12-29-13-11-28/h4-9,14H,10-13,15-16H2,1-3H3,(H2,24,26,27)
InChIKeyJWRKXOJSABLIHE-UHFFFAOYSA-N
MW399.51 g/mol
LogP2.70
Rot. Bonds6

About 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine

1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine (PubChem CID 111625554) has the molecular formula C22H30FN5O and a molecular weight of 399.51 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
PubChem CID111625554
Molecular FormulaC22H30FN5O
Molecular Weight399.51 g/mol
Exact Mass399.24
IUPAC Name1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
SMILESC/N=C(/NCc1cccnc1N1CCOCC1)NCC(C)(C)c1cccc(F)c1
InChIInChI=1S/C22H30FN5O/c1-22(2,18-7-4-8-19(23)14-18)16-27-21(24-3)26-15-17-6-5-9-25-20(17)28-10-12-29-13-11-28/h4-9,14H,10-13,15-16H2,1-3H3,(H2,24,26,27)
InChIKeyJWRKXOJSABLIHE-UHFFFAOYSA-N
XLogP2.70
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111625199
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111681345
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111230148
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 109475317
1-[(3-chlorophenyl)methyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111177163
2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-prop-2-enylguanidine
CID 110979717
2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide
CID 111711684
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111948098
tert-butyl N-[2-[[N'-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883610
1-(2-methoxyethyl)-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 75419719
1-[3-[[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 111947908
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111625644

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine?
The IUPAC name of 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine (CID 111625554) is 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine is C/N=C(/NCc1cccnc1N1CCOCC1)NCC(C)(C)c1cccc(F)c1.
What is the InChIKey of 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine?
The InChIKey is JWRKXOJSABLIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O/c1-22(2,18-7-4-8-19(23)14-18)16-27-21(24-3)26-15-17-6-5-9-25-20(17)28-10-12-29-13-11-28/h4-9,14H,10-13,15-16H2,1-3H3,(H2,24,26,27).
What are the key properties of 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine?
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine has a molecular weight of 399.51 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111625554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).