1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-phenylcyclopropyl)guanidine

C19H21N3O2 — CID 111844166

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-phenylcyclopropyl)guanidine
SMILESC/N=C(\NCc1ccc2c(c1)OCO2)NC1CC1c1ccccc1
InChIInChI=1S/C19H21N3O2/c1-20-19(22-16-10-15(16)14-5-3-2-4-6-14)21-11-13-7-8-17-18(9-13)24-12-23-17/h2-9,15-16H,10-12H2,1H3,(H2,20,21,22)
InChIKeyMZBRAWSQIXJODM-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.64
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-phenylcyclopropyl)guanidine

1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-phenylcyclopropyl)guanidine (PubChem CID 111844166) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-phenylcyclopropyl)guanidine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-phenylcyclopropyl)guanidine
PubChem CID111844166
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-phenylcyclopropyl)guanidine
SMILESC/N=C(\NCc1ccc2c(c1)OCO2)NC1CC1c1ccccc1
InChIInChI=1S/C19H21N3O2/c1-20-19(22-16-10-15(16)14-5-3-2-4-6-14)21-11-13-7-8-17-18(9-13)24-12-23-17/h2-9,15-16H,10-12H2,1H3,(H2,20,21,22)
InChIKeyMZBRAWSQIXJODM-UHFFFAOYSA-N
XLogP2.64
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.64
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

2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-(2-phenylcyclopropyl)guanidine
CID 111380773
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide
CID 111203097
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide
CID 111776101
N-(1,3-benzodioxol-5-ylmethyl)-2-phenylcyclopropane-1-carboxamide
CID 2862795
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-methylguanidine;hydroiodide
CID 111843337
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-benzyl-2-methylguanidine
CID 110954420
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111844240
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111380119
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111846086
2-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-benzylacetamide;hydroiodide
CID 111845784
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-chloroprop-2-enyl)-2-methylguanidine;hydroiodide
CID 119141160
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126620

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-phenylcyclopropyl)guanidine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-phenylcyclopropyl)guanidine (CID 111844166) is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-phenylcyclopropyl)guanidine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-phenylcyclopropyl)guanidine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-phenylcyclopropyl)guanidine is C/N=C(\NCc1ccc2c(c1)OCO2)NC1CC1c1ccccc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-phenylcyclopropyl)guanidine?
The InChIKey is MZBRAWSQIXJODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-20-19(22-16-10-15(16)14-5-3-2-4-6-14)21-11-13-7-8-17-18(9-13)24-12-23-17/h2-9,15-16H,10-12H2,1H3,(H2,20,21,22).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-phenylcyclopropyl)guanidine?
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-phenylcyclopropyl)guanidine has a molecular weight of 323.40 g/mol, XLogP of 2.64, 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)-2-methyl-3-(2-phenylcyclopropyl)guanidine is sourced from PubChem (CID 111844166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).