2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-(2-methoxyethyl)guanidine

C18H27N3O3 — CID 110926705

IUPAC2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-(2-methoxyethyl)guanidine
SMILESCOCCN/C(N)=N/CC1(c2ccc3c(c2)OCO3)CCCCC1
InChIInChI=1S/C18H27N3O3/c1-22-10-9-20-17(19)21-12-18(7-3-2-4-8-18)14-5-6-15-16(11-14)24-13-23-15/h5-6,11H,2-4,7-10,12-13H2,1H3,(H3,19,20,21)
InChIKeyKATHLACAWYLGQT-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.17
Rot. Bonds6

About 2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-(2-methoxyethyl)guanidine

2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-(2-methoxyethyl)guanidine (PubChem CID 110926705) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-(2-methoxyethyl)guanidine.

Molecular Properties

Compound Name2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-(2-methoxyethyl)guanidine
PubChem CID110926705
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-(2-methoxyethyl)guanidine
SMILESCOCCN/C(N)=N/CC1(c2ccc3c(c2)OCO3)CCCCC1
InChIInChI=1S/C18H27N3O3/c1-22-10-9-20-17(19)21-12-18(7-3-2-4-8-18)14-5-6-15-16(11-14)24-13-23-15/h5-6,11H,2-4,7-10,12-13H2,1H3,(H3,19,20,21)
InChIKeyKATHLACAWYLGQT-UHFFFAOYSA-N
XLogP2.17
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-(3-ethoxypropyl)guanidine
CID 111080703
2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-(2-methoxyethyl)guanidine
CID 111335934
2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941369
2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1-(3-ethoxypropyl)guanidine
CID 111037664
2-[[1-(3-fluorophenyl)cyclohexyl]methyl]-1-(2-methoxyethyl)guanidine;hydroiodide
CID 110926714
2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1-(2-methylpropyl)guanidine
CID 111037658
2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111080706
2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405731
2-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-1-propylguanidine
CID 111081352
1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975387
(3R)-N'-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111551284
2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111580915

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-(2-methoxyethyl)guanidine?
The IUPAC name of 2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-(2-methoxyethyl)guanidine (CID 110926705) is 2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-(2-methoxyethyl)guanidine.
What is the SMILES notation for 2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-(2-methoxyethyl)guanidine?
The canonical SMILES for 2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-(2-methoxyethyl)guanidine is COCCN/C(N)=N/CC1(c2ccc3c(c2)OCO3)CCCCC1.
What is the InChIKey of 2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-(2-methoxyethyl)guanidine?
The InChIKey is KATHLACAWYLGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-22-10-9-20-17(19)21-12-18(7-3-2-4-8-18)14-5-6-15-16(11-14)24-13-23-15/h5-6,11H,2-4,7-10,12-13H2,1H3,(H3,19,20,21).
What are the key properties of 2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-(2-methoxyethyl)guanidine?
2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-(2-methoxyethyl)guanidine has a molecular weight of 333.43 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-(2-methoxyethyl)guanidine is sourced from PubChem (CID 110926705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).