3-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C20H31ClIN3O — CID 109381697

IUPAC3-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCC1(c2ccc(Cl)cc2)CCCC1)N(C)CC1CCOC1.I
InChIInChI=1S/C20H30ClN3O.HI/c1-22-19(24(2)13-16-9-12-25-14-16)23-15-20(10-3-4-11-20)17-5-7-18(21)8-6-17;/h5-8,16H,3-4,9-15H2,1-2H3,(H,22,23);1H
InChIKeyFZCBDZXPZSMCKT-UHFFFAOYSA-N
MW491.85 g/mol
LogP4.31
Rot. Bonds5

About 3-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

3-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109381697) has the molecular formula C20H31ClIN3O and a molecular weight of 491.85 g/mol. Its IUPAC name is 3-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109381697
Molecular FormulaC20H31ClIN3O
Molecular Weight491.85 g/mol
Exact Mass491.12
IUPAC Name3-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCC1(c2ccc(Cl)cc2)CCCC1)N(C)CC1CCOC1.I
InChIInChI=1S/C20H30ClN3O.HI/c1-22-19(24(2)13-16-9-12-25-14-16)23-15-20(10-3-4-11-20)17-5-7-18(21)8-6-17;/h5-8,16H,3-4,9-15H2,1-2H3,(H,22,23);1H
InChIKeyFZCBDZXPZSMCKT-UHFFFAOYSA-N
XLogP4.31
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.85
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 109384582
3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382518
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 109386462
1,2-dimethyl-3-[[1-(3-methylphenyl)cyclohexyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109383124
3-[[1-(3-bromophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381421
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111648391
3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383169
3-ethyl-2-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386370
2-chloro-N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109383097
3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383249
3-[(2-fluorophenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383944
3-(2,2-dimethyl-3-phenylpropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381413

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109381697) is 3-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is C/N=C(/NCC1(c2ccc(Cl)cc2)CCCC1)N(C)CC1CCOC1.I.
What is the InChIKey of 3-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is FZCBDZXPZSMCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O.HI/c1-22-19(24(2)13-16-9-12-25-14-16)23-15-20(10-3-4-11-20)17-5-7-18(21)8-6-17;/h5-8,16H,3-4,9-15H2,1-2H3,(H,22,23);1H.
What are the key properties of 3-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
3-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 491.85 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109381697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).