3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine

C18H27F2N3O2 — CID 109499010

IUPAC3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\C)NCCc1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C18H27F2N3O2/c1-5-6-7-12-23(3)18(21-2)22-11-10-14-8-9-15(24-4)16(13-14)25-17(19)20/h5,8-9,13,17H,1,6-7,10-12H2,2-4H3,(H,21,22)
InChIKeyKLEFCKHCSFOCLX-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.31
Rot. Bonds10

About 3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine

3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine (PubChem CID 109499010) has the molecular formula C18H27F2N3O2 and a molecular weight of 355.43 g/mol. Its IUPAC name is 3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine.

Molecular Properties

Compound Name3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine
PubChem CID109499010
Molecular FormulaC18H27F2N3O2
Molecular Weight355.43 g/mol
Exact Mass355.21
IUPAC Name3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\C)NCCc1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C18H27F2N3O2/c1-5-6-7-12-23(3)18(21-2)22-11-10-14-8-9-15(24-4)16(13-14)25-17(19)20/h5,8-9,13,17H,1,6-7,10-12H2,2-4H3,(H,21,22)
InChIKeyKLEFCKHCSFOCLX-UHFFFAOYSA-N
XLogP3.31
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.31
H-Bond Donors ≤ 51
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109498863
3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497082
1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine
CID 111160290
3-[(3,4-dimethoxyphenyl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483894
3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386585
3-[2-[4-(dimethylamino)phenyl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498453
3-[(3-bromo-4-methoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109496564
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002153
3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109456723
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 111241162
3-[[3-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498049
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111225043

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine?
The IUPAC name of 3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine (CID 109499010) is 3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine.
What is the SMILES notation for 3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine?
The canonical SMILES for 3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N\C)NCCc1ccc(OC)c(OC(F)F)c1.
What is the InChIKey of 3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine?
The InChIKey is KLEFCKHCSFOCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N3O2/c1-5-6-7-12-23(3)18(21-2)22-11-10-14-8-9-15(24-4)16(13-14)25-17(19)20/h5,8-9,13,17H,1,6-7,10-12H2,2-4H3,(H,21,22).
What are the key properties of 3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine?
3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine has a molecular weight of 355.43 g/mol, XLogP of 3.31, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine is sourced from PubChem (CID 109499010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).