1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine

C25H33FN4O2 — CID 111774762

IUPAC1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1c(O)ccc2c1CCCC2)NCC(c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C25H33FN4O2/c1-27-25(28-16-22-21-5-3-2-4-18(21)8-11-24(22)31)29-17-23(30-12-14-32-15-13-30)19-6-9-20(26)10-7-19/h6-11,23,31H,2-5,12-17H2,1H3,(H2,27,28,29)
InChIKeyMOHRIOVDCMKKJO-UHFFFAOYSA-N
MW440.56 g/mol
LogP3.15
Rot. Bonds6

About 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine

1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine (PubChem CID 111774762) has the molecular formula C25H33FN4O2 and a molecular weight of 440.56 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine
PubChem CID111774762
Molecular FormulaC25H33FN4O2
Molecular Weight440.56 g/mol
Exact Mass440.26
IUPAC Name1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1c(O)ccc2c1CCCC2)NCC(c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C25H33FN4O2/c1-27-25(28-16-22-21-5-3-2-4-18(21)8-11-24(22)31)29-17-23(30-12-14-32-15-13-30)19-6-9-20(26)10-7-19/h6-11,23,31H,2-5,12-17H2,1H3,(H2,27,28,29)
InChIKeyMOHRIOVDCMKKJO-UHFFFAOYSA-N
XLogP3.15
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178386
1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111772898
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111020372
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111311697
1-[2-(4-fluorophenyl)-2-methoxyethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111713952
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]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine
CID 111311782
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978527
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
1-(cyclopropylmethyl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111311739
1-butan-2-yl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 110945054

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine (CID 111774762) is 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine is C/N=C(/NCc1c(O)ccc2c1CCCC2)NCC(c1ccc(F)cc1)N1CCOCC1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine?
The InChIKey is MOHRIOVDCMKKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O2/c1-27-25(28-16-22-21-5-3-2-4-18(21)8-11-24(22)31)29-17-23(30-12-14-32-15-13-30)19-6-9-20(26)10-7-19/h6-11,23,31H,2-5,12-17H2,1H3,(H2,27,28,29).
What are the key properties of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine?
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine has a molecular weight of 440.56 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111774762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).