1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine

C20H22FN3O2 — CID 111232551

IUPAC1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(F)cc1)NCC1(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H22FN3O2/c1-22-19(23-11-14-2-5-16(21)6-3-14)24-12-20(8-9-20)15-4-7-17-18(10-15)26-13-25-17/h2-7,10H,8-9,11-13H2,1H3,(H2,22,23,24)
InChIKeyRWUWHRSDKJZCBD-UHFFFAOYSA-N
MW355.41 g/mol
LogP2.95
Rot. Bonds5

About 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine

1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine (PubChem CID 111232551) has the molecular formula C20H22FN3O2 and a molecular weight of 355.41 g/mol. Its IUPAC name is 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
PubChem CID111232551
Molecular FormulaC20H22FN3O2
Molecular Weight355.41 g/mol
Exact Mass355.17
IUPAC Name1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(F)cc1)NCC1(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H22FN3O2/c1-22-19(23-11-14-2-5-16(21)6-3-14)24-12-20(8-9-20)15-4-7-17-18(10-15)26-13-25-17/h2-7,10H,8-9,11-13H2,1H3,(H2,22,23,24)
InChIKeyRWUWHRSDKJZCBD-UHFFFAOYSA-N
XLogP2.95
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 52.95
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-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111857615
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-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
CID 111639408
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]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111169667
1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111524388
1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975387
1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374360
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111233287
1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111590992
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111882006

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine (CID 111232551) is 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine is C/N=C(\NCc1ccc(F)cc1)NCC1(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine?
The InChIKey is RWUWHRSDKJZCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2/c1-22-19(23-11-14-2-5-16(21)6-3-14)24-12-20(8-9-20)15-4-7-17-18(10-15)26-13-25-17/h2-7,10H,8-9,11-13H2,1H3,(H2,22,23,24).
What are the key properties of 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine?
1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine has a molecular weight of 355.41 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111232551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).