1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine

C21H28FN5O2 — CID 111311734

IUPAC1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(OC)nc1)NCC(c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C21H28FN5O2/c1-23-21(25-14-16-3-8-20(28-2)24-13-16)26-15-19(27-9-11-29-12-10-27)17-4-6-18(22)7-5-17/h3-8,13,19H,9-12,14-15H2,1-2H3,(H2,23,25,26)
InChIKeySGTBKCCQEDLXRK-UHFFFAOYSA-N
MW401.49 g/mol
LogP1.97
Rot. Bonds7

About 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine

1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine (PubChem CID 111311734) has the molecular formula C21H28FN5O2 and a molecular weight of 401.49 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
PubChem CID111311734
Molecular FormulaC21H28FN5O2
Molecular Weight401.49 g/mol
Exact Mass401.22
IUPAC Name1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(OC)nc1)NCC(c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C21H28FN5O2/c1-23-21(25-14-16-3-8-20(28-2)24-13-16)26-15-19(27-9-11-29-12-10-27)17-4-6-18(22)7-5-17/h3-8,13,19H,9-12,14-15H2,1-2H3,(H2,23,25,26)
InChIKeySGTBKCCQEDLXRK-UHFFFAOYSA-N
XLogP1.97
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111283610
1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111308686
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine
CID 111311782
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111312007
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine
CID 111312684
1-[(4-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111181672
1-[2-(4-fluorophenyl)-2-methoxyethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111713952
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111311697
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178386
1-[(4-cyanophenyl)methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111312399
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine
CID 111964805
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111311960

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine (CID 111311734) is 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine is C/N=C(\NCc1ccc(OC)nc1)NCC(c1ccc(F)cc1)N1CCOCC1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine?
The InChIKey is SGTBKCCQEDLXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O2/c1-23-21(25-14-16-3-8-20(28-2)24-13-16)26-15-19(27-9-11-29-12-10-27)17-4-6-18(22)7-5-17/h3-8,13,19H,9-12,14-15H2,1-2H3,(H2,23,25,26).
What are the key properties of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine?
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine has a molecular weight of 401.49 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111311734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).