1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(4-fluorophenyl)ethyl]-2-[2-(furan-2-yl)ethyl]guanidine

C24H26FN3O2 — CID 111906835

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(4-fluorophenyl)ethyl]-2-[2-(furan-2-yl)ethyl]guanidine
SMILESFc1ccc(CCN/C(=N\CCc2ccco2)NC2CCOc3ccccc32)cc1
InChIInChI=1S/C24H26FN3O2/c25-19-9-7-18(8-10-19)11-14-26-24(27-15-12-20-4-3-16-29-20)28-22-13-17-30-23-6-2-1-5-21(22)23/h1-10,16,22H,11-15,17H2,(H2,26,27,28)
InChIKeyKSJFTJYNGXYXHR-UHFFFAOYSA-N
MW407.49 g/mol
LogP4.26
Rot. Bonds7

About 1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(4-fluorophenyl)ethyl]-2-[2-(furan-2-yl)ethyl]guanidine

1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(4-fluorophenyl)ethyl]-2-[2-(furan-2-yl)ethyl]guanidine (PubChem CID 111906835) has the molecular formula C24H26FN3O2 and a molecular weight of 407.49 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(4-fluorophenyl)ethyl]-2-[2-(furan-2-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(4-fluorophenyl)ethyl]-2-[2-(furan-2-yl)ethyl]guanidine
PubChem CID111906835
Molecular FormulaC24H26FN3O2
Molecular Weight407.49 g/mol
Exact Mass407.20
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(4-fluorophenyl)ethyl]-2-[2-(furan-2-yl)ethyl]guanidine
SMILESFc1ccc(CCN/C(=N\CCc2ccco2)NC2CCOc3ccccc32)cc1
InChIInChI=1S/C24H26FN3O2/c25-19-9-7-18(8-10-19)11-14-26-24(27-15-12-20-4-3-16-29-20)28-22-13-17-30-23-6-2-1-5-21(22)23/h1-10,16,22H,11-15,17H2,(H2,26,27,28)
InChIKeyKSJFTJYNGXYXHR-UHFFFAOYSA-N
XLogP4.26
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.26
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-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111316122
1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111316039
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-[2-(1H-indol-2-yl)ethyl]guanidine
CID 110051232
1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 111494903
tert-butyl N-[2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111907437
1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-ethoxyethyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111907388
1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111316120
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3,4-dimethoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine
CID 111903627
1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111542170
1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine
CID 110050624
1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111906796
1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111907014

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(4-fluorophenyl)ethyl]-2-[2-(furan-2-yl)ethyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(4-fluorophenyl)ethyl]-2-[2-(furan-2-yl)ethyl]guanidine (CID 111906835) is 1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(4-fluorophenyl)ethyl]-2-[2-(furan-2-yl)ethyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(4-fluorophenyl)ethyl]-2-[2-(furan-2-yl)ethyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(4-fluorophenyl)ethyl]-2-[2-(furan-2-yl)ethyl]guanidine is Fc1ccc(CCN/C(=N\CCc2ccco2)NC2CCOc3ccccc32)cc1.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(4-fluorophenyl)ethyl]-2-[2-(furan-2-yl)ethyl]guanidine?
The InChIKey is KSJFTJYNGXYXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O2/c25-19-9-7-18(8-10-19)11-14-26-24(27-15-12-20-4-3-16-29-20)28-22-13-17-30-23-6-2-1-5-21(22)23/h1-10,16,22H,11-15,17H2,(H2,26,27,28).
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(4-fluorophenyl)ethyl]-2-[2-(furan-2-yl)ethyl]guanidine?
1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(4-fluorophenyl)ethyl]-2-[2-(furan-2-yl)ethyl]guanidine has a molecular weight of 407.49 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(4-fluorophenyl)ethyl]-2-[2-(furan-2-yl)ethyl]guanidine is sourced from PubChem (CID 111906835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).