2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine

C22H27N3O3 — CID 111844901

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCC1(c2ccccc2OC)CC1
InChIInChI=1S/C22H27N3O3/c1-3-23-21(24-13-16-8-9-19-20(12-16)28-15-27-19)25-14-22(10-11-22)17-6-4-5-7-18(17)26-2/h4-9,12H,3,10-11,13-15H2,1-2H3,(H2,23,24,25)
InChIKeySGFCQHDCZFAVRB-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.21
Rot. Bonds7

About 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine

2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine (PubChem CID 111844901) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine
PubChem CID111844901
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCC1(c2ccccc2OC)CC1
InChIInChI=1S/C22H27N3O3/c1-3-23-21(24-13-16-8-9-19-20(12-16)28-15-27-19)25-14-22(10-11-22)17-6-4-5-7-18(17)26-2/h4-9,12H,3,10-11,13-15H2,1-2H3,(H2,23,24,25)
InChIKeySGFCQHDCZFAVRB-UHFFFAOYSA-N
XLogP3.21
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.21
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-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111184147
1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111251022
4-[[[ethylamino-[[1-(2-methoxyphenyl)cyclopropyl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873779
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111997741
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111216899
2-(1,3-benzodioxol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111844417
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111203066
1-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylguanidine
CID 111844829
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111845033
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine
CID 111226923
1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552926
1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111999910

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine (CID 111844901) is 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine is CCN/C(=N\Cc1ccc2c(c1)OCO2)NCC1(c2ccccc2OC)CC1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine?
The InChIKey is SGFCQHDCZFAVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-3-23-21(24-13-16-8-9-19-20(12-16)28-15-27-19)25-14-22(10-11-22)17-6-4-5-7-18(17)26-2/h4-9,12H,3,10-11,13-15H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine?
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine has a molecular weight of 381.48 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine is sourced from PubChem (CID 111844901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).