1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylpropyl)guanidine;hydroiodide

C15H26IN3O — CID 111272716

IUPAC1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C)C)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C15H25N3O.HI/c1-12(2)10-17-15(16-3)18(4)11-13-6-8-14(19-5)9-7-13;/h6-9,12H,10-11H2,1-5H3,(H,16,17);1H
InChIKeyAQXFAFFINBLVSL-UHFFFAOYSA-N
MW391.30 g/mol
LogP2.98
Rot. Bonds5

About 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylpropyl)guanidine;hydroiodide

1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111272716) has the molecular formula C15H26IN3O and a molecular weight of 391.30 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111272716
Molecular FormulaC15H26IN3O
Molecular Weight391.30 g/mol
Exact Mass391.11
IUPAC Name1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C)C)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C15H25N3O.HI/c1-12(2)10-17-15(16-3)18(4)11-13-6-8-14(19-5)9-7-13;/h6-9,12H,10-11H2,1-5H3,(H,16,17);1H
InChIKeyAQXFAFFINBLVSL-UHFFFAOYSA-N
XLogP2.98
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 52.98
H-Bond Donors ≤ 51
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

1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111272322
1-[(4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-1,2-dimethylguanidine;hydroiodide
CID 111272740
3-[2-(2-methoxyphenoxy)propyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111503212
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111272548
1-[(4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-1,2-dimethylguanidine
CID 111272741
N-[2-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111271946
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111272980
3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111271457
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine
CID 111272227
1-benzyl-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 110951173
3-[7-(dimethylamino)heptyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111271542
3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111272176

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylpropyl)guanidine;hydroiodide (CID 111272716) is 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylpropyl)guanidine;hydroiodide is C/N=C(\NCC(C)C)N(C)Cc1ccc(OC)cc1.I.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is AQXFAFFINBLVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O.HI/c1-12(2)10-17-15(16-3)18(4)11-13-6-8-14(19-5)9-7-13;/h6-9,12H,10-11H2,1-5H3,(H,16,17);1H.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylpropyl)guanidine;hydroiodide?
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 391.30 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111272716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).