1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C21H26IN3O3 — CID 111217190

IUPAC1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1OC)NCC1(c2ccc3c(c2)OCO3)CC1.I
InChIInChI=1S/C21H25N3O3.HI/c1-22-20(23-12-15-5-3-4-6-17(15)25-2)24-13-21(9-10-21)16-7-8-18-19(11-16)27-14-26-18;/h3-8,11H,9-10,12-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyCFLBAOFCIJHZFB-UHFFFAOYSA-N
MW495.36 g/mol
LogP3.44
Rot. Bonds6

About 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111217190) has the molecular formula C21H26IN3O3 and a molecular weight of 495.36 g/mol. Its IUPAC name is 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111217190
Molecular FormulaC21H26IN3O3
Molecular Weight495.36 g/mol
Exact Mass495.10
IUPAC Name1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1OC)NCC1(c2ccc3c(c2)OCO3)CC1.I
InChIInChI=1S/C21H25N3O3.HI/c1-22-20(23-12-15-5-3-4-6-17(15)25-2)24-13-21(9-10-21)16-7-8-18-19(11-16)27-14-26-18;/h3-8,11H,9-10,12-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyCFLBAOFCIJHZFB-UHFFFAOYSA-N
XLogP3.44
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.36
LogP ≤ 53.44
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111882006
1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374360
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-[(2-methoxyphenyl)methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111217680
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-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216507
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216268
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]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111857615
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine
CID 111883273

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111217190) is 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccccc1OC)NCC1(c2ccc3c(c2)OCO3)CC1.I.
What is the InChIKey of 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is CFLBAOFCIJHZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3.HI/c1-22-20(23-12-15-5-3-4-6-17(15)25-2)24-13-21(9-10-21)16-7-8-18-19(11-16)27-14-26-18;/h3-8,11H,9-10,12-14H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 495.36 g/mol, XLogP of 3.44, 6 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]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111217190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).