1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine

C23H31ClFN5O — CID 111569421

IUPAC1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(N2CCOC(C)C2)nc1)NCC(C)(C)c1ccc(F)cc1Cl
InChIInChI=1S/C23H31ClFN5O/c1-16-14-30(9-10-31-16)21-8-5-17(12-27-21)13-28-22(26-4)29-15-23(2,3)19-7-6-18(25)11-20(19)24/h5-8,11-12,16H,9-10,13-15H2,1-4H3,(H2,26,28,29)
InChIKeyMAQVDZJZJMEZPV-UHFFFAOYSA-N
MW447.99 g/mol
LogP3.74
Rot. Bonds6

About 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine

1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine (PubChem CID 111569421) has the molecular formula C23H31ClFN5O and a molecular weight of 447.99 g/mol. Its IUPAC name is 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
PubChem CID111569421
Molecular FormulaC23H31ClFN5O
Molecular Weight447.99 g/mol
Exact Mass447.22
IUPAC Name1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(N2CCOC(C)C2)nc1)NCC(C)(C)c1ccc(F)cc1Cl
InChIInChI=1S/C23H31ClFN5O/c1-16-14-30(9-10-31-16)21-8-5-17(12-27-21)13-28-22(26-4)29-15-23(2,3)19-7-6-18(25)11-20(19)24/h5-8,11-12,16H,9-10,13-15H2,1-4H3,(H2,26,28,29)
InChIKeyMAQVDZJZJMEZPV-UHFFFAOYSA-N
XLogP3.74
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.99
LogP ≤ 53.74
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-(2-methoxy-2-methylpropyl)-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111608301
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111846633
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111569065
1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111892061
1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111694572
1-butyl-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111149881
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111681946
2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111892937
2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848032
1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111310102
N,N-dimethyl-4-[[[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111873687
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111583942

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine (CID 111569421) is 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine is C/N=C(\NCc1ccc(N2CCOC(C)C2)nc1)NCC(C)(C)c1ccc(F)cc1Cl.
What is the InChIKey of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine?
The InChIKey is MAQVDZJZJMEZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClFN5O/c1-16-14-30(9-10-31-16)21-8-5-17(12-27-21)13-28-22(26-4)29-15-23(2,3)19-7-6-18(25)11-20(19)24/h5-8,11-12,16H,9-10,13-15H2,1-4H3,(H2,26,28,29).
What are the key properties of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine?
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine has a molecular weight of 447.99 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111569421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).