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

C23H31FN4O2 — CID 111311782

IUPAC1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(C)c(OC)c1)NCC(c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C23H31FN4O2/c1-17-4-5-18(14-22(17)29-3)15-26-23(25-2)27-16-21(28-10-12-30-13-11-28)19-6-8-20(24)9-7-19/h4-9,14,21H,10-13,15-16H2,1-3H3,(H2,25,26,27)
InChIKeyNBXROLGPRSOCLU-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.88
Rot. Bonds7

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

1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine (PubChem CID 111311782) has the molecular formula C23H31FN4O2 and a molecular weight of 414.53 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine
PubChem CID111311782
Molecular FormulaC23H31FN4O2
Molecular Weight414.53 g/mol
Exact Mass414.24
IUPAC Name1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(C)c(OC)c1)NCC(c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C23H31FN4O2/c1-17-4-5-18(14-22(17)29-3)15-26-23(25-2)27-16-21(28-10-12-30-13-11-28)19-6-8-20(24)9-7-19/h4-9,14,21H,10-13,15-16H2,1-3H3,(H2,25,26,27)
InChIKeyNBXROLGPRSOCLU-UHFFFAOYSA-N
XLogP2.88
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.88
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-methoxy-4-methylphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111309280
1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111309544
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111202050
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111311960
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111230281
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine
CID 111312684
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111311734
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111201174
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111312753
1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111309671
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine (CID 111311782) is 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine is C/N=C(/NCc1ccc(C)c(OC)c1)NCC(c1ccc(F)cc1)N1CCOCC1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine?
The InChIKey is NBXROLGPRSOCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O2/c1-17-4-5-18(14-22(17)29-3)15-26-23(25-2)27-16-21(28-10-12-30-13-11-28)19-6-8-20(24)9-7-19/h4-9,14,21H,10-13,15-16H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine?
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine has a molecular weight of 414.53 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 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-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111311782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).