3-[2-(3-methoxyphenyl)-2-methylpropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C19H32IN3O2 — CID 109381367

IUPAC3-[2-(3-methoxyphenyl)-2-methylpropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(C)(C)c1cccc(OC)c1)N(C)CC1CCOC1.I
InChIInChI=1S/C19H31N3O2.HI/c1-19(2,16-7-6-8-17(11-16)23-5)14-21-18(20-3)22(4)12-15-9-10-24-13-15;/h6-8,11,15H,9-10,12-14H2,1-5H3,(H,20,21);1H
InChIKeyYEXPWVNMWMWHAB-UHFFFAOYSA-N
MW461.39 g/mol
LogP3.13
Rot. Bonds6

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

3-[2-(3-methoxyphenyl)-2-methylpropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109381367) has the molecular formula C19H32IN3O2 and a molecular weight of 461.39 g/mol. Its IUPAC name is 3-[2-(3-methoxyphenyl)-2-methylpropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(3-methoxyphenyl)-2-methylpropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109381367
Molecular FormulaC19H32IN3O2
Molecular Weight461.39 g/mol
Exact Mass461.15
IUPAC Name3-[2-(3-methoxyphenyl)-2-methylpropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(C)(C)c1cccc(OC)c1)N(C)CC1CCOC1.I
InChIInChI=1S/C19H31N3O2.HI/c1-19(2,16-7-6-8-17(11-16)23-5)14-21-18(20-3)22(4)12-15-9-10-24-13-15;/h6-8,11,15H,9-10,12-14H2,1-5H3,(H,20,21);1H
InChIKeyYEXPWVNMWMWHAB-UHFFFAOYSA-N
XLogP3.13
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 53.13
H-Bond Donors ≤ 51
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

3-[(2-hydroxy-5-methoxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383777
3-(2,2-dimethyl-3-phenylpropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381413
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 109385890
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 109382355
3-[3-(4-methoxyphenyl)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383846
3-[(2,3-dimethoxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383088
3-[2-[4-(4-methoxyphenoxy)phenyl]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109407511
3-[2-(3-methoxy-4-methylphenyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382264
3-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381441
3-[(3-cyclohexyloxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109385221
N-[3-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 109383131
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 109383239

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methoxyphenyl)-2-methylpropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-[2-(3-methoxyphenyl)-2-methylpropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109381367) is 3-[2-(3-methoxyphenyl)-2-methylpropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-[2-(3-methoxyphenyl)-2-methylpropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-[2-(3-methoxyphenyl)-2-methylpropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is C/N=C(/NCC(C)(C)c1cccc(OC)c1)N(C)CC1CCOC1.I.
What is the InChIKey of 3-[2-(3-methoxyphenyl)-2-methylpropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is YEXPWVNMWMWHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2.HI/c1-19(2,16-7-6-8-17(11-16)23-5)14-21-18(20-3)22(4)12-15-9-10-24-13-15;/h6-8,11,15H,9-10,12-14H2,1-5H3,(H,20,21);1H.
What are the key properties of 3-[2-(3-methoxyphenyl)-2-methylpropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
3-[2-(3-methoxyphenyl)-2-methylpropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 461.39 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methoxyphenyl)-2-methylpropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109381367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).