1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(3-fluorophenyl)ethyl]-3-prop-2-ynylguanidine

C21H22FN3O2 — CID 136922310

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(3-fluorophenyl)ethyl]-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N\CCc1cccc(F)c1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H22FN3O2/c1-2-10-23-21(24-11-9-16-5-3-6-17(22)14-16)25-18-7-8-19-20(15-18)27-13-4-12-26-19/h1,3,5-8,14-15H,4,9-13H2,(H2,23,24,25)
InChIKeySCTKUQNKRHLOJO-UHFFFAOYSA-N
MW367.42 g/mol
LogP3.22
Rot. Bonds5

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(3-fluorophenyl)ethyl]-3-prop-2-ynylguanidine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(3-fluorophenyl)ethyl]-3-prop-2-ynylguanidine (PubChem CID 136922310) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(3-fluorophenyl)ethyl]-3-prop-2-ynylguanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(3-fluorophenyl)ethyl]-3-prop-2-ynylguanidine
PubChem CID136922310
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(3-fluorophenyl)ethyl]-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N\CCc1cccc(F)c1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H22FN3O2/c1-2-10-23-21(24-11-9-16-5-3-6-17(22)14-16)25-18-7-8-19-20(15-18)27-13-4-12-26-19/h1,3,5-8,14-15H,4,9-13H2,(H2,23,24,25)
InChIKeySCTKUQNKRHLOJO-UHFFFAOYSA-N
XLogP3.22
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.22
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(furan-2-yl)ethyl]-3-prop-2-ynylguanidine
CID 136922283
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-ethylsulfonylethyl)-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111870374
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(3-fluorophenyl)ethyl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111870361
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methylpropoxy)propyl]-3-prop-2-ynylguanidine
CID 136922318
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methylpropoxy)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 136922317
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-fluorophenyl)methyl]guanidine
CID 111044164
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylsulfanylethyl)guanidine
CID 111861558
1-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylguanidine;hydroiodide
CID 111860591
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-ethoxyethyl)-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111862726
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-prop-2-enyl-2-(2-thiophen-2-ylethyl)guanidine
CID 136924529
1-(1,3-benzodioxol-5-yl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 51290583
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-fluorobenzamide
CID 26070603

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(3-fluorophenyl)ethyl]-3-prop-2-ynylguanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(3-fluorophenyl)ethyl]-3-prop-2-ynylguanidine (CID 136922310) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(3-fluorophenyl)ethyl]-3-prop-2-ynylguanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(3-fluorophenyl)ethyl]-3-prop-2-ynylguanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(3-fluorophenyl)ethyl]-3-prop-2-ynylguanidine is C#CCN/C(=N\CCc1cccc(F)c1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(3-fluorophenyl)ethyl]-3-prop-2-ynylguanidine?
The InChIKey is SCTKUQNKRHLOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-2-10-23-21(24-11-9-16-5-3-6-17(22)14-16)25-18-7-8-19-20(15-18)27-13-4-12-26-19/h1,3,5-8,14-15H,4,9-13H2,(H2,23,24,25).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(3-fluorophenyl)ethyl]-3-prop-2-ynylguanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(3-fluorophenyl)ethyl]-3-prop-2-ynylguanidine has a molecular weight of 367.42 g/mol, XLogP of 3.22, 5 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-1,5-benzodioxepin-7-yl)-2-[2-(3-fluorophenyl)ethyl]-3-prop-2-ynylguanidine is sourced from PubChem (CID 136922310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).