1-[1-(2,4-difluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine

C22H30F2N4O2 — CID 111323690

IUPAC1-[1-(2,4-difluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
SMILESCC(N/C(=N/CCCN1CCOCC1)NCCc1ccco1)c1ccc(F)cc1F
InChIInChI=1S/C22H30F2N4O2/c1-17(20-6-5-18(23)16-21(20)24)27-22(26-9-7-19-4-2-13-30-19)25-8-3-10-28-11-14-29-15-12-28/h2,4-6,13,16-17H,3,7-12,14-15H2,1H3,(H2,25,26,27)
InChIKeySVSZLEGBERRYOI-UHFFFAOYSA-N
MW420.50 g/mol
LogP3.12
Rot. Bonds9

About 1-[1-(2,4-difluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine

1-[1-(2,4-difluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine (PubChem CID 111323690) has the molecular formula C22H30F2N4O2 and a molecular weight of 420.50 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[1-(2,4-difluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
PubChem CID111323690
Molecular FormulaC22H30F2N4O2
Molecular Weight420.50 g/mol
Exact Mass420.23
IUPAC Name1-[1-(2,4-difluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
SMILESCC(N/C(=N/CCCN1CCOCC1)NCCc1ccco1)c1ccc(F)cc1F
InChIInChI=1S/C22H30F2N4O2/c1-17(20-6-5-18(23)16-21(20)24)27-22(26-9-7-19-4-2-13-30-19)25-8-3-10-28-11-14-29-15-12-28/h2,4-6,13,16-17H,3,7-12,14-15H2,1H3,(H2,25,26,27)
InChIKeySVSZLEGBERRYOI-UHFFFAOYSA-N
XLogP3.12
TPSA62.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2,4-difluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine
CID 111542426
1-[1-(2,4-difluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111323662
1-[2-(3-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111355227
2-[[[1-(2,4-difluorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111323785
1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-propylguanidine
CID 111226057
1-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317021
1-[2-(furan-2-yl)ethyl]-3-(2-methylcyclopropyl)-2-(3-morpholin-4-ylpropyl)guanidine
CID 111356262
1-[(3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine
CID 111285345
1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(3-morpholin-4-ylpropyl)urea
CID 99638302
1-[2-(furan-2-yl)ethyl]-2-(3-methoxypropyl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110975840
1-[2-(furan-2-yl)ethyl]-2-(4-morpholin-4-ylbutyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111862304
2-[4-[[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide
CID 110054674

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-difluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-[1-(2,4-difluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine (CID 111323690) is 1-[1-(2,4-difluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-[1-(2,4-difluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-[1-(2,4-difluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine is CC(N/C(=N/CCCN1CCOCC1)NCCc1ccco1)c1ccc(F)cc1F.
What is the InChIKey of 1-[1-(2,4-difluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine?
The InChIKey is SVSZLEGBERRYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2N4O2/c1-17(20-6-5-18(23)16-21(20)24)27-22(26-9-7-19-4-2-13-30-19)25-8-3-10-28-11-14-29-15-12-28/h2,4-6,13,16-17H,3,7-12,14-15H2,1H3,(H2,25,26,27).
What are the key properties of 1-[1-(2,4-difluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine?
1-[1-(2,4-difluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine has a molecular weight of 420.50 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-difluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111323690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).