2-methyl-1-pentyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide

C19H32IN3O — CID 111128238

IUPAC2-methyl-1-pentyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
SMILESCCCCCN/C(=N\C)NCC1CCCOC1c1ccccc1.I
InChIInChI=1S/C19H31N3O.HI/c1-3-4-8-13-21-19(20-2)22-15-17-12-9-14-23-18(17)16-10-6-5-7-11-16;/h5-7,10-11,17-18H,3-4,8-9,12-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyYSDONSMNKRVOMF-UHFFFAOYSA-N
MW445.39 g/mol
LogP4.13
Rot. Bonds7

About 2-methyl-1-pentyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide

2-methyl-1-pentyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111128238) has the molecular formula C19H32IN3O and a molecular weight of 445.39 g/mol. Its IUPAC name is 2-methyl-1-pentyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-pentyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
PubChem CID111128238
Molecular FormulaC19H32IN3O
Molecular Weight445.39 g/mol
Exact Mass445.16
IUPAC Name2-methyl-1-pentyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
SMILESCCCCCN/C(=N\C)NCC1CCCOC1c1ccccc1.I
InChIInChI=1S/C19H31N3O.HI/c1-3-4-8-13-21-19(20-2)22-15-17-12-9-14-23-18(17)16-10-6-5-7-11-16;/h5-7,10-11,17-18H,3-4,8-9,12-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyYSDONSMNKRVOMF-UHFFFAOYSA-N
XLogP4.13
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 54.13
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

1-(4-ethoxybutyl)-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111944560
2-methyl-1-(3-methylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 110979391
2-methyl-1-[(2-phenyloxan-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111414950
1-(3-anilinopropyl)-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620306
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 111644022
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111956986
1-tert-butyl-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 110967240
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 111196830
1-heptan-2-yl-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 111793267
1-butyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111149793
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 111620959
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 109410468

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-pentyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-pentyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide (CID 111128238) is 2-methyl-1-pentyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-pentyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-pentyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide is CCCCCN/C(=N\C)NCC1CCCOC1c1ccccc1.I.
What is the InChIKey of 2-methyl-1-pentyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is YSDONSMNKRVOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O.HI/c1-3-4-8-13-21-19(20-2)22-15-17-12-9-14-23-18(17)16-10-6-5-7-11-16;/h5-7,10-11,17-18H,3-4,8-9,12-15H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-pentyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide?
2-methyl-1-pentyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 445.39 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-pentyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111128238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).