1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine

C21H29FN4O2 — CID 111396549

IUPAC1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine
SMILESC/N=C(/NCCc1cccc(F)c1)NCC(c1ccc(C)o1)N1CCOCC1
InChIInChI=1S/C21H29FN4O2/c1-16-6-7-20(28-16)19(26-10-12-27-13-11-26)15-25-21(23-2)24-9-8-17-4-3-5-18(22)14-17/h3-7,14,19H,8-13,15H2,1-2H3,(H2,23,24,25)
InChIKeyCVBUZLCVWLCBQU-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.51
Rot. Bonds7

About 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine

1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine (PubChem CID 111396549) has the molecular formula C21H29FN4O2 and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine
PubChem CID111396549
Molecular FormulaC21H29FN4O2
Molecular Weight388.49 g/mol
Exact Mass388.23
IUPAC Name1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine
SMILESC/N=C(/NCCc1cccc(F)c1)NCC(c1ccc(C)o1)N1CCOCC1
InChIInChI=1S/C21H29FN4O2/c1-16-6-7-20(28-16)19(26-10-12-27-13-11-26)15-25-21(23-2)24-9-8-17-4-3-5-18(22)14-17/h3-7,14,19H,8-13,15H2,1-2H3,(H2,23,24,25)
InChIKeyCVBUZLCVWLCBQU-UHFFFAOYSA-N
XLogP2.51
TPSA62.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.51
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

2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134062
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 111681890
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 111381037
1-[2-(4-fluorophenyl)ethyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111230443
2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193018
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111035440
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 111876879
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111380620
1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111877173
1-(2-ethylbutyl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111890832
1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284185
2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111421197

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine?
The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine (CID 111396549) is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine is C/N=C(/NCCc1cccc(F)c1)NCC(c1ccc(C)o1)N1CCOCC1.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine?
The InChIKey is CVBUZLCVWLCBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O2/c1-16-6-7-20(28-16)19(26-10-12-27-13-11-26)15-25-21(23-2)24-9-8-17-4-3-5-18(22)14-17/h3-7,14,19H,8-13,15H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine?
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine has a molecular weight of 388.49 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine is sourced from PubChem (CID 111396549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).