1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-pentylguanidine;hydroiodide

C16H28IN3O — CID 111281404

IUPAC1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N\C)N(C)Cc1ccccc1OC.I
InChIInChI=1S/C16H27N3O.HI/c1-5-6-9-12-18-16(17-2)19(3)13-14-10-7-8-11-15(14)20-4;/h7-8,10-11H,5-6,9,12-13H2,1-4H3,(H,17,18);1H
InChIKeyDTLNPGOAPVOHSQ-UHFFFAOYSA-N
MW405.32 g/mol
LogP3.51
Rot. Bonds7

About 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-pentylguanidine;hydroiodide

1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-pentylguanidine;hydroiodide (PubChem CID 111281404) has the molecular formula C16H28IN3O and a molecular weight of 405.32 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-pentylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-pentylguanidine;hydroiodide
PubChem CID111281404
Molecular FormulaC16H28IN3O
Molecular Weight405.32 g/mol
Exact Mass405.13
IUPAC Name1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N\C)N(C)Cc1ccccc1OC.I
InChIInChI=1S/C16H27N3O.HI/c1-5-6-9-12-18-16(17-2)19(3)13-14-10-7-8-11-15(14)20-4;/h7-8,10-11H,5-6,9,12-13H2,1-4H3,(H,17,18);1H
InChIKeyDTLNPGOAPVOHSQ-UHFFFAOYSA-N
XLogP3.51
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111281134
methyl 3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111281650
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfanylethyl)guanidine
CID 111282719
3-[3-(methanesulfonamido)propyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111282663
3-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111282421
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111282324
3-[2-(furan-2-yl)ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111281190
1-benzyl-1,2-dimethyl-3-pentylguanidine
CID 110951158
3-[2-[4-(dimethylamino)phenyl]ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111282667
3-[2-[cyclopropyl(ethyl)amino]ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111282539
tert-butyl N-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111281706
3-[3-(furan-2-ylmethoxy)propyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111281995

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-pentylguanidine;hydroiodide?
The IUPAC name of 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-pentylguanidine;hydroiodide (CID 111281404) is 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-pentylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-pentylguanidine;hydroiodide?
The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-pentylguanidine;hydroiodide is CCCCCN/C(=N\C)N(C)Cc1ccccc1OC.I.
What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-pentylguanidine;hydroiodide?
The InChIKey is DTLNPGOAPVOHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O.HI/c1-5-6-9-12-18-16(17-2)19(3)13-14-10-7-8-11-15(14)20-4;/h7-8,10-11H,5-6,9,12-13H2,1-4H3,(H,17,18);1H.
What are the key properties of 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-pentylguanidine;hydroiodide?
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-pentylguanidine;hydroiodide has a molecular weight of 405.32 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-pentylguanidine;hydroiodide is sourced from PubChem (CID 111281404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).