2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide

C16H26IN3O2 — CID 110033056

IUPAC2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/CCC2(C)OCCO2)c1.I
InChIInChI=1S/C16H25N3O2.HI/c1-12(2)13-5-4-6-14(11-13)19-15(17)18-8-7-16(3)20-9-10-21-16;/h4-6,11-12H,7-10H2,1-3H3,(H3,17,18,19);1H
InChIKeyLUHKGBBWLYPSDC-UHFFFAOYSA-N
MW419.31 g/mol
LogP3.31
Rot. Bonds5

About 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide

2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (PubChem CID 110033056) has the molecular formula C16H26IN3O2 and a molecular weight of 419.31 g/mol. Its IUPAC name is 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
PubChem CID110033056
Molecular FormulaC16H26IN3O2
Molecular Weight419.31 g/mol
Exact Mass419.11
IUPAC Name2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/CCC2(C)OCCO2)c1.I
InChIInChI=1S/C16H25N3O2.HI/c1-12(2)13-5-4-6-14(11-13)19-15(17)18-8-7-16(3)20-9-10-21-16;/h4-6,11-12H,7-10H2,1-3H3,(H3,17,18,19);1H
InChIKeyLUHKGBBWLYPSDC-UHFFFAOYSA-N
XLogP3.31
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 53.31
H-Bond Donors ≤ 52
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-(2-cyclopropylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111814614
2-(2-ethylsulfonylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111100417
N-[4-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111086256
2-[(1-hydroxycyclopentyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111088658
2-(3-methylsulfonylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111067197
3-[[amino-(3-propan-2-ylanilino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111068232
2-[2-(2-methoxyethoxy)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111069303
2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111099183
2-[(3-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111046293
methyl 3-[[amino-(3-propan-2-ylanilino)methylidene]amino]propanoate
CID 111063925
2-(5-methoxypentyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111087608
2-(3-piperidin-1-ylbutyl)-1-(3-propan-2-ylphenyl)guanidine
CID 110032406

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (CID 110033056) is 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is CC(C)c1cccc(N/C(N)=N/CCC2(C)OCCO2)c1.I.
What is the InChIKey of 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The InChIKey is LUHKGBBWLYPSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2.HI/c1-12(2)13-5-4-6-14(11-13)19-15(17)18-8-7-16(3)20-9-10-21-16;/h4-6,11-12H,7-10H2,1-3H3,(H3,17,18,19);1H.
What are the key properties of 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide has a molecular weight of 419.31 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 110033056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).