1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine

C20H18F3N3O2 — CID 111866746

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
SMILESC/N=C(\NCC#Cc1cccc(C(F)(F)F)c1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H18F3N3O2/c1-24-19(26-12-15-7-8-17-18(11-15)28-13-27-17)25-9-3-5-14-4-2-6-16(10-14)20(21,22)23/h2,4,6-8,10-11H,9,12-13H2,1H3,(H2,24,25,26)
InChIKeyVXBNASBKWQPSJX-UHFFFAOYSA-N
MW389.38 g/mol
LogP3.15
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine

1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine (PubChem CID 111866746) has the molecular formula C20H18F3N3O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
PubChem CID111866746
Molecular FormulaC20H18F3N3O2
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
SMILESC/N=C(\NCC#Cc1cccc(C(F)(F)F)c1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H18F3N3O2/c1-24-19(26-12-15-7-8-17-18(11-15)28-13-27-17)25-9-3-5-14-4-2-6-16(10-14)20(21,22)23/h2,4,6-8,10-11H,9,12-13H2,1H3,(H2,24,25,26)
InChIKeyVXBNASBKWQPSJX-UHFFFAOYSA-N
XLogP3.15
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 53.15
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

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
N-(1,3-benzodioxol-5-ylmethyl)-2-cyclohexylidene-2-fluoroethanamine
CID 23646093
(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride
CID 145956523
1-(1,3-Benzodioxol-5-ylmethyl)-1-benzyl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea
CID 3509697
1-Benzo[1,3]dioxol-5-ylmethyl-1-benzyl-3-(1,1-bis-trifluoromethyl-propyl)-urea
CID 1995979
1-(1,3-Benzodioxol-5-ylmethyl)-3-benzylthiourea
CID 2390665
Benzo[1,3]dioxol-5-ylmethyl-(4-methoxy-benzyl)-amine
CID 781309
N-(1,3-benzodioxol-5-ylmethyl)-N-(3-phenyl-2-propynyl)amine
CID 2996924
(1,3-Benzodioxol-5-ylmethyl)(3-methylbenzyl)amine
CID 777006
3-(1,3-Benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]-1-methylurea
CID 17435733
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine
CID 117094556
1-(1,3-benzodioxol-5-yl)-N-(3-methoxybenzyl)methanamine
CID 751112

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine (CID 111866746) is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine is C/N=C(\NCC#Cc1cccc(C(F)(F)F)c1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
The InChIKey is VXBNASBKWQPSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2/c1-24-19(26-12-15-7-8-17-18(11-15)28-13-27-17)25-9-3-5-14-4-2-6-16(10-14)20(21,22)23/h2,4,6-8,10-11H,9,12-13H2,1H3,(H2,24,25,26).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine has a molecular weight of 389.38 g/mol, XLogP of 3.15, 3 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)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine is sourced from PubChem (CID 111866746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).