2-methyl-1-[4-(4-methylphenoxy)butyl]-3-propan-2-ylguanidine;hydroiodide

C16H28IN3O — CID 111125417

IUPAC2-methyl-1-[4-(4-methylphenoxy)butyl]-3-propan-2-ylguanidine;hydroiodide
SMILESC/N=C(/NCCCCOc1ccc(C)cc1)NC(C)C.I
InChIInChI=1S/C16H27N3O.HI/c1-13(2)19-16(17-4)18-11-5-6-12-20-15-9-7-14(3)8-10-15;/h7-10,13H,5-6,11-12H2,1-4H3,(H2,17,18,19);1H
InChIKeyZDCMLTOFEZHXAC-UHFFFAOYSA-N
MW405.32 g/mol
LogP3.35
Rot. Bonds7

About 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-propan-2-ylguanidine;hydroiodide

2-methyl-1-[4-(4-methylphenoxy)butyl]-3-propan-2-ylguanidine;hydroiodide (PubChem CID 111125417) has the molecular formula C16H28IN3O and a molecular weight of 405.32 g/mol. Its IUPAC name is 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[4-(4-methylphenoxy)butyl]-3-propan-2-ylguanidine;hydroiodide
PubChem CID111125417
Molecular FormulaC16H28IN3O
Molecular Weight405.32 g/mol
Exact Mass405.13
IUPAC Name2-methyl-1-[4-(4-methylphenoxy)butyl]-3-propan-2-ylguanidine;hydroiodide
SMILESC/N=C(/NCCCCOc1ccc(C)cc1)NC(C)C.I
InChIInChI=1S/C16H27N3O.HI/c1-13(2)19-16(17-4)18-11-5-6-12-20-15-9-7-14(3)8-10-15;/h7-10,13H,5-6,11-12H2,1-4H3,(H2,17,18,19);1H
InChIKeyZDCMLTOFEZHXAC-UHFFFAOYSA-N
XLogP3.35
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 53.35
H-Bond Donors ≤ 52
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

2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111246656
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide
CID 111692935
1-(3-methoxypropyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 110974758
1-butyl-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111149459
1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276879
2-methyl-1-[4-(4-methylphenoxy)butyl]-3-prop-2-enylguanidine
CID 110980541
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide
CID 111182561
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111123750
1-butan-2-yl-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 110945821
1-(2-methoxyethyl)-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine
CID 110940234
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 110998723
1-(3-ethoxypropyl)-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine
CID 111223381

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-propan-2-ylguanidine;hydroiodide (CID 111125417) is 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-propan-2-ylguanidine;hydroiodide is C/N=C(/NCCCCOc1ccc(C)cc1)NC(C)C.I.
What is the InChIKey of 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-propan-2-ylguanidine;hydroiodide?
The InChIKey is ZDCMLTOFEZHXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O.HI/c1-13(2)19-16(17-4)18-11-5-6-12-20-15-9-7-14(3)8-10-15;/h7-10,13H,5-6,11-12H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-propan-2-ylguanidine;hydroiodide?
2-methyl-1-[4-(4-methylphenoxy)butyl]-3-propan-2-ylguanidine;hydroiodide has a molecular weight of 405.32 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111125417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).