1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine

C18H29FN4O — CID 111178386

IUPAC1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine
SMILESC/N=C(\NCC(C)C)NCC(c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C18H29FN4O/c1-14(2)12-21-18(20-3)22-13-17(23-8-10-24-11-9-23)15-4-6-16(19)7-5-15/h4-7,14,17H,8-13H2,1-3H3,(H2,20,21,22)
InChIKeyXHIJNKLWQMQUGB-UHFFFAOYSA-N
MW336.46 g/mol
LogP2.02
Rot. Bonds6

About 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine

1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine (PubChem CID 111178386) has the molecular formula C18H29FN4O and a molecular weight of 336.46 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine
PubChem CID111178386
Molecular FormulaC18H29FN4O
Molecular Weight336.46 g/mol
Exact Mass336.23
IUPAC Name1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine
SMILESC/N=C(\NCC(C)C)NCC(c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C18H29FN4O/c1-14(2)12-21-18(20-3)22-13-17(23-8-10-24-11-9-23)15-4-6-16(19)7-5-15/h4-7,14,17H,8-13H2,1-3H3,(H2,20,21,22)
InChIKeyXHIJNKLWQMQUGB-UHFFFAOYSA-N
XLogP2.02
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 ≤ 52.02
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-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978527
1-[2-(4-fluorophenyl)-2-methoxyethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111713952
1-butan-2-yl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 110945054
1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111248119
1-(cyclopropylmethyl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111311739
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128576
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine
CID 111311942
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111795527
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111008205
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111312334
1-[2-(2-fluorophenyl)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111312338
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111311744

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine?
The IUPAC name of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine (CID 111178386) is 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine?
The canonical SMILES for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine is C/N=C(\NCC(C)C)NCC(c1ccc(F)cc1)N1CCOCC1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine?
The InChIKey is XHIJNKLWQMQUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O/c1-14(2)12-21-18(20-3)22-13-17(23-8-10-24-11-9-23)15-4-6-16(19)7-5-15/h4-7,14,17H,8-13H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine?
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine has a molecular weight of 336.46 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine is sourced from PubChem (CID 111178386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).