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

C19H32IN3O — CID 111149793

IUPAC1-butyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N/CC1CCCOC1c1ccccc1)NCC.I
InChIInChI=1S/C19H31N3O.HI/c1-3-5-13-21-19(20-4-2)22-15-17-12-9-14-23-18(17)16-10-7-6-8-11-16;/h6-8,10-11,17-18H,3-5,9,12-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyZOXCNWOPXGCYDW-UHFFFAOYSA-N
MW445.39 g/mol
LogP4.13
Rot. Bonds7

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

1-butyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111149793) has the molecular formula C19H32IN3O and a molecular weight of 445.39 g/mol. Its IUPAC name is 1-butyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
PubChem CID111149793
Molecular FormulaC19H32IN3O
Molecular Weight445.39 g/mol
Exact Mass445.16
IUPAC Name1-butyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N/CC1CCCOC1c1ccccc1)NCC.I
InChIInChI=1S/C19H31N3O.HI/c1-3-5-13-21-19(20-4-2)22-15-17-12-9-14-23-18(17)16-10-7-6-8-11-16;/h6-8,10-11,17-18H,3-5,9,12-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyZOXCNWOPXGCYDW-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-ethyl-3-hexyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 111620919
1-ethyl-3-hexyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620920
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(2-phenyloxan-3-yl)methyl]guanidine
CID 111401001
N-[2-[[N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927786
1-cyclopentyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 110992684
1-ethyl-3-(oxolan-2-ylmethyl)-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 86770911
1-(3-ethoxypropyl)-3-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111619452
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[(2-phenyloxan-3-yl)methyl]guanidine
CID 111651998
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111214550
N-[2-[[N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111620047
1-ethyl-3-(1-phenylethyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine
CID 110950166
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111619611

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide (CID 111149793) is 1-butyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide is CCCCN/C(=N/CC1CCCOC1c1ccccc1)NCC.I.
What is the InChIKey of 1-butyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is ZOXCNWOPXGCYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O.HI/c1-3-5-13-21-19(20-4-2)22-15-17-12-9-14-23-18(17)16-10-7-6-8-11-16;/h6-8,10-11,17-18H,3-5,9,12-15H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-butyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide?
1-butyl-3-ethyl-2-[(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 1-butyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111149793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).