1-(1-methoxypropan-2-yl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide

C14H24IN3O — CID 111077790

IUPAC1-(1-methoxypropan-2-yl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CCc1cccc(C)c1.I
InChIInChI=1S/C14H23N3O.HI/c1-11-5-4-6-13(9-11)7-8-16-14(15)17-12(2)10-18-3;/h4-6,9,12H,7-8,10H2,1-3H3,(H3,15,16,17);1H
InChIKeyLAONDSWTQCUYEB-UHFFFAOYSA-N
MW377.27 g/mol
LogP2.09
Rot. Bonds6

About 1-(1-methoxypropan-2-yl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide

1-(1-methoxypropan-2-yl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111077790) has the molecular formula C14H24IN3O and a molecular weight of 377.27 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111077790
Molecular FormulaC14H24IN3O
Molecular Weight377.27 g/mol
Exact Mass377.10
IUPAC Name1-(1-methoxypropan-2-yl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CCc1cccc(C)c1.I
InChIInChI=1S/C14H23N3O.HI/c1-11-5-4-6-13(9-11)7-8-16-14(15)17-12(2)10-18-3;/h4-6,9,12H,7-8,10H2,1-3H3,(H3,15,16,17);1H
InChIKeyLAONDSWTQCUYEB-UHFFFAOYSA-N
XLogP2.09
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.27
LogP ≤ 52.09
H-Bond Donors ≤ 52
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

2-[2-(3,5-dimethylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111818651
3-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-N-methylbenzamide
CID 111817584
2-[2-(2,6-difluorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111060754
1-(1-methoxypropan-2-yl)-2-[2-(2-methylphenyl)ethyl]guanidine
CID 111031315
2-[(3-bromophenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111044563
1-butan-2-yl-2-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 110920131
methyl 4-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]benzoate;hydroiodide
CID 111040660
1-(1-methoxypropan-2-yl)-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111049808
2-[2-(1-benzofuran-2-yl)ethyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111818050
1-(1-methoxypropan-2-yl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 111062348
2-[2-(2-chlorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111044414
1-(3,4-dimethoxyphenyl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111077752

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(1-methoxypropan-2-yl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide (CID 111077790) is 1-(1-methoxypropan-2-yl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide is COCC(C)N/C(N)=N/CCc1cccc(C)c1.I.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is LAONDSWTQCUYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O.HI/c1-11-5-4-6-13(9-11)7-8-16-14(15)17-12(2)10-18-3;/h4-6,9,12H,7-8,10H2,1-3H3,(H3,15,16,17);1H.
What are the key properties of 1-(1-methoxypropan-2-yl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide?
1-(1-methoxypropan-2-yl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 377.27 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111077790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).