2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide

C19H30IN3O2 — CID 111080706

IUPAC2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
SMILESCN(C)C(=NCC1(c2ccc3c(c2)OCO3)CCCCC1)N(C)C.I
InChIInChI=1S/C19H29N3O2.HI/c1-21(2)18(22(3)4)20-13-19(10-6-5-7-11-19)15-8-9-16-17(12-15)24-14-23-16;/h8-9,12H,5-7,10-11,13-14H2,1-4H3;1H
InChIKeyNUGZWQWQVBOFDR-UHFFFAOYSA-N
MW459.37 g/mol
LogP3.71
Rot. Bonds3

About 2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide

2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide (PubChem CID 111080706) has the molecular formula C19H30IN3O2 and a molecular weight of 459.37 g/mol. Its IUPAC name is 2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
PubChem CID111080706
Molecular FormulaC19H30IN3O2
Molecular Weight459.37 g/mol
Exact Mass459.14
IUPAC Name2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
SMILESCN(C)C(=NCC1(c2ccc3c(c2)OCO3)CCCCC1)N(C)C.I
InChIInChI=1S/C19H29N3O2.HI/c1-21(2)18(22(3)4)20-13-19(10-6-5-7-11-19)15-8-9-16-17(12-15)24-14-23-16;/h8-9,12H,5-7,10-11,13-14H2,1-4H3;1H
InChIKeyNUGZWQWQVBOFDR-UHFFFAOYSA-N
XLogP3.71
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-(2-methoxyethyl)guanidine
CID 110926705
2-[[1-(3-chlorophenyl)cyclopentyl]methyl]-1,1,3,3-tetramethylguanidine
CID 111081095
2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111077400
2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-(3-ethoxypropyl)guanidine
CID 111080703
(3R)-N'-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111551284
2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide
CID 111158600
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide
CID 110989964
2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1-(2-methylpropyl)guanidine
CID 111037658
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178605
2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941369
1-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-propan-2-ylthiourea
CID 71885970
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide
CID 111158534

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The IUPAC name of 2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide (CID 111080706) is 2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide.
What is the SMILES notation for 2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The canonical SMILES for 2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide is CN(C)C(=NCC1(c2ccc3c(c2)OCO3)CCCCC1)N(C)C.I.
What is the InChIKey of 2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The InChIKey is NUGZWQWQVBOFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2.HI/c1-21(2)18(22(3)4)20-13-19(10-6-5-7-11-19)15-8-9-16-17(12-15)24-14-23-16;/h8-9,12H,5-7,10-11,13-14H2,1-4H3;1H.
What are the key properties of 2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide has a molecular weight of 459.37 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide is sourced from PubChem (CID 111080706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).