1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine

C23H31FN4O2 — CID 111309544

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

About 1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine

1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine (PubChem CID 111309544) has the molecular formula C23H31FN4O2 and a molecular weight of 414.53 g/mol. Its IUPAC name is 1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
PubChem CID111309544
Molecular FormulaC23H31FN4O2
Molecular Weight414.53 g/mol
Exact Mass414.24
IUPAC Name1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(F)c(C)c1)NCC(c1ccc(OC)cc1)N1CCOCC1
InChIInChI=1S/C23H31FN4O2/c1-17-14-18(4-9-21(17)24)15-26-23(25-2)27-16-22(28-10-12-30-13-11-28)19-5-7-20(29-3)8-6-19/h4-9,14,22H,10-13,15-16H2,1-3H3,(H2,25,26,27)
InChIKeyRIPZQSKJOGTHRZ-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-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111181672
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111183192
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111202050
1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111309671
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine
CID 111311782
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111183268
4-[[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111309130
1-[[3-(dimethylamino)phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111310091
1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111251245
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111181346
1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111251244

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
The IUPAC name of 1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine (CID 111309544) is 1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
The canonical SMILES for 1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine is C/N=C(\NCc1ccc(F)c(C)c1)NCC(c1ccc(OC)cc1)N1CCOCC1.
What is the InChIKey of 1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
The InChIKey is RIPZQSKJOGTHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O2/c1-17-14-18(4-9-21(17)24)15-26-23(25-2)27-16-22(28-10-12-30-13-11-28)19-5-7-20(29-3)8-6-19/h4-9,14,22H,10-13,15-16H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-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-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine is sourced from PubChem (CID 111309544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).