1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine

C23H26F3N3O3 — CID 111857615

IUPAC1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(COCC(F)(F)F)cc1)NCC1(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H26F3N3O3/c1-27-21(28-11-16-2-4-17(5-3-16)12-30-14-23(24,25)26)29-13-22(8-9-22)18-6-7-19-20(10-18)32-15-31-19/h2-7,10H,8-9,11-15H2,1H3,(H2,27,28,29)
InChIKeyPCMPSPZGEXJNNY-UHFFFAOYSA-N
MW449.47 g/mol
LogP3.89
Rot. Bonds8

About 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine

1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine (PubChem CID 111857615) has the molecular formula C23H26F3N3O3 and a molecular weight of 449.47 g/mol. Its IUPAC name is 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
PubChem CID111857615
Molecular FormulaC23H26F3N3O3
Molecular Weight449.47 g/mol
Exact Mass449.19
IUPAC Name1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(COCC(F)(F)F)cc1)NCC1(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H26F3N3O3/c1-27-21(28-11-16-2-4-17(5-3-16)12-30-14-23(24,25)26)29-13-22(8-9-22)18-6-7-19-20(10-18)32-15-31-19/h2-7,10H,8-9,11-15H2,1H3,(H2,27,28,29)
InChIKeyPCMPSPZGEXJNNY-UHFFFAOYSA-N
XLogP3.89
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111232551
1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900816
1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111217190
1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111169667
1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975387
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111845813
1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111524388
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111233520
2-methyl-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111999949
1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374360
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
CID 111639408
2-methyl-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111999948

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine (CID 111857615) is 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine is C/N=C(\NCc1ccc(COCC(F)(F)F)cc1)NCC1(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The InChIKey is PCMPSPZGEXJNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O3/c1-27-21(28-11-16-2-4-17(5-3-16)12-30-14-23(24,25)26)29-13-22(8-9-22)18-6-7-19-20(10-18)32-15-31-19/h2-7,10H,8-9,11-15H2,1H3,(H2,27,28,29).
What are the key properties of 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine has a molecular weight of 449.47 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111857615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).