1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine

C19H31FN4O — CID 111845489

IUPAC1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
SMILESC/N=C(/NCc1ccc(C)c(F)c1)NCC(C(C)C)N1CCOCC1
InChIInChI=1S/C19H31FN4O/c1-14(2)18(24-7-9-25-10-8-24)13-23-19(21-4)22-12-16-6-5-15(3)17(20)11-16/h5-6,11,14,18H,7-10,12-13H2,1-4H3,(H2,21,22,23)
InChIKeyGCPOHPPYFXBSHG-UHFFFAOYSA-N
MW350.48 g/mol
LogP2.16
Rot. Bonds6

About 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine

1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine (PubChem CID 111845489) has the molecular formula C19H31FN4O and a molecular weight of 350.48 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine.

Molecular Properties

Compound Name1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
PubChem CID111845489
Molecular FormulaC19H31FN4O
Molecular Weight350.48 g/mol
Exact Mass350.25
IUPAC Name1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
SMILESC/N=C(/NCc1ccc(C)c(F)c1)NCC(C(C)C)N1CCOCC1
InChIInChI=1S/C19H31FN4O/c1-14(2)18(24-7-9-25-10-8-24)13-23-19(21-4)22-12-16-6-5-15(3)17(20)11-16/h5-6,11,14,18H,7-10,12-13H2,1-4H3,(H2,21,22,23)
InChIKeyGCPOHPPYFXBSHG-UHFFFAOYSA-N
XLogP2.16
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(4-chlorophenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111131390
1-[(4-chlorophenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111131389
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111930951
1-[(3-bromophenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111883446
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111930943
1-[[4-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111930407
1-[2-(4-ethylpiperazin-1-yl)propyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111847282
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(3-nitrophenyl)methyl]guanidine
CID 111931700
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111930147
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179247
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111931007
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111930442

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine (CID 111845489) is 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine.
What is the SMILES notation for 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The canonical SMILES for 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine is C/N=C(/NCc1ccc(C)c(F)c1)NCC(C(C)C)N1CCOCC1.
What is the InChIKey of 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The InChIKey is GCPOHPPYFXBSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN4O/c1-14(2)18(24-7-9-25-10-8-24)13-23-19(21-4)22-12-16-6-5-15(3)17(20)11-16/h5-6,11,14,18H,7-10,12-13H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine has a molecular weight of 350.48 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine is sourced from PubChem (CID 111845489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).