1-ethyl-2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine

C21H32FN3O2 — CID 111797954

IUPAC1-ethyl-2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2F)CC1)NCCCOCC1CCCO1
InChIInChI=1S/C21H32FN3O2/c1-2-23-20(24-12-6-13-26-15-17-7-5-14-27-17)25-16-21(10-11-21)18-8-3-4-9-19(18)22/h3-4,8-9,17H,2,5-7,10-16H2,1H3,(H2,23,24,25)
InChIKeyPHVANCPBLXVIBN-UHFFFAOYSA-N
MW377.50 g/mol
LogP3.00
Rot. Bonds10

About 1-ethyl-2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine

1-ethyl-2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (PubChem CID 111797954) has the molecular formula C21H32FN3O2 and a molecular weight of 377.50 g/mol. Its IUPAC name is 1-ethyl-2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
PubChem CID111797954
Molecular FormulaC21H32FN3O2
Molecular Weight377.50 g/mol
Exact Mass377.25
IUPAC Name1-ethyl-2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2F)CC1)NCCCOCC1CCCO1
InChIInChI=1S/C21H32FN3O2/c1-2-23-20(24-12-6-13-26-15-17-7-5-14-27-17)25-16-21(10-11-21)18-8-3-4-9-19(18)22/h3-4,8-9,17H,2,5-7,10-16H2,1H3,(H2,23,24,25)
InChIKeyPHVANCPBLXVIBN-UHFFFAOYSA-N
XLogP3.00
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408053
1-ethyl-2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-(3-propan-2-yloxypropyl)guanidine
CID 111794559
1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409462
2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408913
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-(3-phenoxypropyl)guanidine
CID 111409407
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111409455
2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
CID 111839798
2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111650062
1-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111409332
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408228
1-ethyl-2-[3-(3-fluorophenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111840232
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408721

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (CID 111797954) is 1-ethyl-2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is CCN/C(=N\CC1(c2ccccc2F)CC1)NCCCOCC1CCCO1.
What is the InChIKey of 1-ethyl-2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The InChIKey is PHVANCPBLXVIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN3O2/c1-2-23-20(24-12-6-13-26-15-17-7-5-14-27-17)25-16-21(10-11-21)18-8-3-4-9-19(18)22/h3-4,8-9,17H,2,5-7,10-16H2,1H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
1-ethyl-2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine has a molecular weight of 377.50 g/mol, XLogP of 3.00, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111797954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).