2-[(3,3-difluorocyclopentyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine

C15H21F2N3O2 — CID 120665928

IUPAC2-[(3,3-difluorocyclopentyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CC2CCC(F)(F)C2)cc1OC
InChIInChI=1S/C15H21F2N3O2/c1-21-12-4-3-11(7-13(12)22-2)20-14(18)19-9-10-5-6-15(16,17)8-10/h3-4,7,10H,5-6,8-9H2,1-2H3,(H3,18,19,20)
InChIKeyCHSUWZPDIABYGT-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.87
Rot. Bonds5

About 2-[(3,3-difluorocyclopentyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine

2-[(3,3-difluorocyclopentyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine (PubChem CID 120665928) has the molecular formula C15H21F2N3O2 and a molecular weight of 313.35 g/mol. Its IUPAC name is 2-[(3,3-difluorocyclopentyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[(3,3-difluorocyclopentyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine
PubChem CID120665928
Molecular FormulaC15H21F2N3O2
Molecular Weight313.35 g/mol
Exact Mass313.16
IUPAC Name2-[(3,3-difluorocyclopentyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CC2CCC(F)(F)C2)cc1OC
InChIInChI=1S/C15H21F2N3O2/c1-21-12-4-3-11(7-13(12)22-2)20-14(18)19-9-10-5-6-15(16,17)8-10/h3-4,7,10H,5-6,8-9H2,1-2H3,(H3,18,19,20)
InChIKeyCHSUWZPDIABYGT-UHFFFAOYSA-N
XLogP2.87
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.87
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

2-(cyclooctylmethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111075392
2-[(3,3-difluorocyclopentyl)methyl]-1-phenylguanidine
CID 120665916
2-[(3,3-difluorocyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 120762442
2-[(3,3-difluorocyclopentyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 120665920
1-(3-chloro-4-methoxyphenyl)-2-(cyclobutylmethyl)guanidine
CID 119118884
tert-butyl 4-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063019
1-(3,4-dimethoxyphenyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine
CID 111078463
2-(2,2-difluoroethyl)-1-(3,4-dimethoxyphenyl)guanidine
CID 111757672
1-(3,4-dimethoxyphenyl)-2-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111091298
1-(3,4-dimethoxyphenyl)-2-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 111091297
2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111805773
2-(2-cycloheptyloxyethyl)-1-(3,4-dimethoxyphenyl)guanidine
CID 111812561

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-difluorocyclopentyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine?
The IUPAC name of 2-[(3,3-difluorocyclopentyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine (CID 120665928) is 2-[(3,3-difluorocyclopentyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine.
What is the SMILES notation for 2-[(3,3-difluorocyclopentyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine?
The canonical SMILES for 2-[(3,3-difluorocyclopentyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine is COc1ccc(N/C(N)=N/CC2CCC(F)(F)C2)cc1OC.
What is the InChIKey of 2-[(3,3-difluorocyclopentyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine?
The InChIKey is CHSUWZPDIABYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3O2/c1-21-12-4-3-11(7-13(12)22-2)20-14(18)19-9-10-5-6-15(16,17)8-10/h3-4,7,10H,5-6,8-9H2,1-2H3,(H3,18,19,20).
What are the key properties of 2-[(3,3-difluorocyclopentyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine?
2-[(3,3-difluorocyclopentyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine has a molecular weight of 313.35 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-difluorocyclopentyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine is sourced from PubChem (CID 120665928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).