1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine

C23H26FN3O2 — CID 111638996

IUPAC1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine
SMILESC#CCOc1cc(CN/C(=N/C)NCC2(c3cccc(F)c3)CC2)ccc1OC
InChIInChI=1S/C23H26FN3O2/c1-4-12-29-21-13-17(8-9-20(21)28-3)15-26-22(25-2)27-16-23(10-11-23)18-6-5-7-19(24)14-18/h1,5-9,13-14H,10-12,15-16H2,2-3H3,(H2,25,26,27)
InChIKeySXGAZRJWJQOKOT-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.24
Rot. Bonds8

About 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine

1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111638996) has the molecular formula C23H26FN3O2 and a molecular weight of 395.48 g/mol. Its IUPAC name is 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine
PubChem CID111638996
Molecular FormulaC23H26FN3O2
Molecular Weight395.48 g/mol
Exact Mass395.20
IUPAC Name1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine
SMILESC#CCOc1cc(CN/C(=N/C)NCC2(c3cccc(F)c3)CC2)ccc1OC
InChIInChI=1S/C23H26FN3O2/c1-4-12-29-21-13-17(8-9-20(21)28-3)15-26-22(25-2)27-16-23(10-11-23)18-6-5-7-19(24)14-18/h1,5-9,13-14H,10-12,15-16H2,2-3H3,(H2,25,26,27)
InChIKeySXGAZRJWJQOKOT-UHFFFAOYSA-N
XLogP3.24
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.24
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-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111640457
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-prop-2-ynylguanidine
CID 111638794
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111638563
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111638161
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111213398
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111846774
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
CID 111639048
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111638172
1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856199
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
CID 111639047
1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201873
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111638448

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine (CID 111638996) is 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine is C#CCOc1cc(CN/C(=N/C)NCC2(c3cccc(F)c3)CC2)ccc1OC.
What is the InChIKey of 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is SXGAZRJWJQOKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O2/c1-4-12-29-21-13-17(8-9-20(21)28-3)15-26-22(25-2)27-16-23(10-11-23)18-6-5-7-19(24)14-18/h1,5-9,13-14H,10-12,15-16H2,2-3H3,(H2,25,26,27).
What are the key properties of 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine?
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 395.48 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111638996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).