1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine

C18H20FN3O2 — CID 111846081

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(F)c(C)c1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H20FN3O2/c1-12-7-13(3-5-15(12)19)9-21-18(20-2)22-10-14-4-6-16-17(8-14)24-11-23-16/h3-8H,9-11H2,1-2H3,(H2,20,21,22)
InChIKeyVWPPIRSSFICDOY-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.73
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine

1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine (PubChem CID 111846081) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
PubChem CID111846081
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(F)c(C)c1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H20FN3O2/c1-12-7-13(3-5-15(12)19)9-21-18(20-2)22-10-14-4-6-16-17(8-14)24-11-23-16/h3-8H,9-11H2,1-2H3,(H2,20,21,22)
InChIKeyVWPPIRSSFICDOY-UHFFFAOYSA-N
XLogP2.73
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.73
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

(1,3-Dioxaindan-5-ylmethyl)(methyl)amine
CID 421238
1-(2H-1,3-Benzodioxol-5-yl)-N-((4-methylphenyl)methyl)methanamine
CID 2055175
2-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]ethanamine
CID 2163740
2-[2-[[5-(1,3-Benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677478
2-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]ethanamine
CID 2247700
N-[1-(1,3-benzodioxol-5-yl)ethyl]-N'-cyclohexylurea
CID 6466690
N-(1,3-benzodioxol-5-ylmethyl)-2-cyclohexylidene-2-fluoroethanamine
CID 23646093
1-(1,3-Benzodioxol-5-ylmethyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea
CID 2483550
(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(3-methylphenyl)prop-2-en-1-amine;hydrochloride
CID 145950367
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-N-methylprop-2-en-1-amine;hydrochloride
CID 145954435
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluoro-4-methoxyphenyl)-N-methylprop-2-en-1-amine;hydrochloride
CID 145955579
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-fluorophenyl)-N-methylprop-2-en-1-amine;hydrochloride
CID 145955788

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine (CID 111846081) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine is C/N=C(\NCc1ccc(F)c(C)c1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
The InChIKey is VWPPIRSSFICDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2/c1-12-7-13(3-5-15(12)19)9-21-18(20-2)22-10-14-4-6-16-17(8-14)24-11-23-16/h3-8H,9-11H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine has a molecular weight of 329.38 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111846081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).