1-butan-2-yl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine

C18H29FN4O — CID 110943878

IUPAC1-butan-2-yl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
SMILESCCC(C)N/C(=N\C)NCC(c1cccc(F)c1)N1CCOCC1
InChIInChI=1S/C18H29FN4O/c1-4-14(2)22-18(20-3)21-13-17(23-8-10-24-11-9-23)15-6-5-7-16(19)12-15/h5-7,12,14,17H,4,8-11,13H2,1-3H3,(H2,20,21,22)
InChIKeyCHNRGLGBXCOCNR-UHFFFAOYSA-N
MW336.46 g/mol
LogP2.16
Rot. Bonds6

About 1-butan-2-yl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine

1-butan-2-yl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine (PubChem CID 110943878) has the molecular formula C18H29FN4O and a molecular weight of 336.46 g/mol. Its IUPAC name is 1-butan-2-yl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-butan-2-yl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
PubChem CID110943878
Molecular FormulaC18H29FN4O
Molecular Weight336.46 g/mol
Exact Mass336.23
IUPAC Name1-butan-2-yl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
SMILESCCC(C)N/C(=N\C)NCC(c1cccc(F)c1)N1CCOCC1
InChIInChI=1S/C18H29FN4O/c1-4-14(2)22-18(20-3)21-13-17(23-8-10-24-11-9-23)15-6-5-7-16(19)12-15/h5-7,12,14,17H,4,8-11,13H2,1-3H3,(H2,20,21,22)
InChIKeyCHNRGLGBXCOCNR-UHFFFAOYSA-N
XLogP2.16
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
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-butan-2-yl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 110945054
1-butan-2-yl-3-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 110945519
1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-pentylguanidine
CID 111129059
1-[2-(4-fluorophenyl)ethyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111230443
1-(cyclopropylmethyl)-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111869687
1-cyclopentyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 110990466
1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111691488
1-cyclohexyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 110957533
1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898847
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 111876879
1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111877173
1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111251245

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
The IUPAC name of 1-butan-2-yl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine (CID 110943878) is 1-butan-2-yl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine.
What is the SMILES notation for 1-butan-2-yl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
The canonical SMILES for 1-butan-2-yl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine is CCC(C)N/C(=N\C)NCC(c1cccc(F)c1)N1CCOCC1.
What is the InChIKey of 1-butan-2-yl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
The InChIKey is CHNRGLGBXCOCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O/c1-4-14(2)22-18(20-3)21-13-17(23-8-10-24-11-9-23)15-6-5-7-16(19)12-15/h5-7,12,14,17H,4,8-11,13H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-butan-2-yl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
1-butan-2-yl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine has a molecular weight of 336.46 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-butan-2-yl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine is sourced from PubChem (CID 110943878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).