2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide

C14H22IN3O — CID 111067947

IUPAC2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)CN/C(N)=N/Cc1cc(C)c(O)c(C)c1.I
InChIInChI=1S/C14H21N3O.HI/c1-9(2)7-16-14(15)17-8-12-5-10(3)13(18)11(4)6-12;/h5-6,18H,1,7-8H2,2-4H3,(H3,15,16,17);1H
InChIKeyCQIDIPLTQLMNCQ-UHFFFAOYSA-N
MW375.25 g/mol
LogP2.61
Rot. Bonds4

About 2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide

2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide (PubChem CID 111067947) has the molecular formula C14H22IN3O and a molecular weight of 375.25 g/mol. Its IUPAC name is 2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
PubChem CID111067947
Molecular FormulaC14H22IN3O
Molecular Weight375.25 g/mol
Exact Mass375.08
IUPAC Name2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)CN/C(N)=N/Cc1cc(C)c(O)c(C)c1.I
InChIInChI=1S/C14H21N3O.HI/c1-9(2)7-16-14(15)17-8-12-5-10(3)13(18)11(4)6-12;/h5-6,18H,1,7-8H2,2-4H3,(H3,15,16,17);1H
InChIKeyCQIDIPLTQLMNCQ-UHFFFAOYSA-N
XLogP2.61
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.25
LogP ≤ 52.61
H-Bond Donors ≤ 53
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylprop-2-enyl)-2-[(4-methylthiophen-3-yl)methyl]guanidine;hydroiodide
CID 120602779
1-(2-methylprop-2-enyl)-2-[(2-methyl-4-pyridinyl)methyl]guanidine
CID 122097165
2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111817088
3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111058759
2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111045723
4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111048439
2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111045724
4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111048537
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]guanidine
CID 111067916
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111051789
N-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111040496
2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111047289

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide (CID 111067947) is 2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide is C=C(C)CN/C(N)=N/Cc1cc(C)c(O)c(C)c1.I.
What is the InChIKey of 2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The InChIKey is CQIDIPLTQLMNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O.HI/c1-9(2)7-16-14(15)17-8-12-5-10(3)13(18)11(4)6-12;/h5-6,18H,1,7-8H2,2-4H3,(H3,15,16,17);1H.
What are the key properties of 2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide has a molecular weight of 375.25 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide is sourced from PubChem (CID 111067947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).