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

C20H32IN3O — CID 109384582

IUPAC1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1(c2ccccc2)CCCC1)N(C)CC1CCOC1.I
InChIInChI=1S/C20H31N3O.HI/c1-21-19(23(2)14-17-10-13-24-15-17)22-16-20(11-6-7-12-20)18-8-4-3-5-9-18;/h3-5,8-9,17H,6-7,10-16H2,1-2H3,(H,21,22);1H
InChIKeyUCTLDCCLPNIUMF-UHFFFAOYSA-N
MW457.40 g/mol
LogP3.66
Rot. Bonds5

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

1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide (PubChem CID 109384582) has the molecular formula C20H32IN3O and a molecular weight of 457.40 g/mol. Its IUPAC name is 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
PubChem CID109384582
Molecular FormulaC20H32IN3O
Molecular Weight457.40 g/mol
Exact Mass457.16
IUPAC Name1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1(c2ccccc2)CCCC1)N(C)CC1CCOC1.I
InChIInChI=1S/C20H31N3O.HI/c1-21-19(23(2)14-17-10-13-24-15-17)22-16-20(11-6-7-12-20)18-8-4-3-5-9-18;/h3-5,8-9,17H,6-7,10-16H2,1-2H3,(H,21,22);1H
InChIKeyUCTLDCCLPNIUMF-UHFFFAOYSA-N
XLogP3.66
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.40
LogP ≤ 53.66
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

3-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381697
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-(4-methoxyphenyl)cyclohexyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382518
3-[[1-(3-bromophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381421
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 109382355
1,2-dimethyl-3-[3-(N-methylanilino)propyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383919
3-(2,2-dimethyl-3-phenylpropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381413
3-[(2-fluorophenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383944
3-[3-[benzyl(methyl)amino]butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384470
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

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide (CID 109384582) is 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide is C/N=C(/NCC1(c2ccccc2)CCCC1)N(C)CC1CCOC1.I.
What is the InChIKey of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide?
The InChIKey is UCTLDCCLPNIUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O.HI/c1-21-19(23(2)14-17-10-13-24-15-17)22-16-20(11-6-7-12-20)18-8-4-3-5-9-18;/h3-5,8-9,17H,6-7,10-16H2,1-2H3,(H,21,22);1H.
What are the key properties of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide?
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide has a molecular weight of 457.40 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109384582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).