1-butyl-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide

C16H28IN3O — CID 111151831

IUPAC1-butyl-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N/Cc1ccccc1COC)NCC.I
InChIInChI=1S/C16H27N3O.HI/c1-4-6-11-18-16(17-5-2)19-12-14-9-7-8-10-15(14)13-20-3;/h7-10H,4-6,11-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyMWCBBUYXPKSLMI-UHFFFAOYSA-N
MW405.32 g/mol
LogP3.31
Rot. Bonds8

About 1-butyl-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide

1-butyl-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111151831) has the molecular formula C16H28IN3O and a molecular weight of 405.32 g/mol. Its IUPAC name is 1-butyl-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111151831
Molecular FormulaC16H28IN3O
Molecular Weight405.32 g/mol
Exact Mass405.13
IUPAC Name1-butyl-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N/Cc1ccccc1COC)NCC.I
InChIInChI=1S/C16H27N3O.HI/c1-4-6-11-18-16(17-5-2)19-12-14-9-7-8-10-15(14)13-20-3;/h7-10H,4-6,11-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyMWCBBUYXPKSLMI-UHFFFAOYSA-N
XLogP3.31
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 53.31
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-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111161924
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine
CID 111692488
1-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360850
1-ethyl-3-(3-methoxypropyl)-2-[[2-(phenoxymethyl)phenyl]methyl]guanidine
CID 110975691
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[[2-(methoxymethyl)phenyl]methyl]guanidine
CID 111881421
1-ethyl-3-[[2-(methoxymethyl)phenyl]methyl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215389
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[[2-(methoxymethyl)phenyl]methyl]guanidine
CID 111175417
1-butyl-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111152153
1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111636394
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111692992
1,3-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 110925827
1-butyl-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111151098

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111151831) is 1-butyl-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide is CCCCN/C(=N/Cc1ccccc1COC)NCC.I.
What is the InChIKey of 1-butyl-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is MWCBBUYXPKSLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O.HI/c1-4-6-11-18-16(17-5-2)19-12-14-9-7-8-10-15(14)13-20-3;/h7-10H,4-6,11-13H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-butyl-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
1-butyl-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 405.32 g/mol, XLogP of 3.31, 8 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-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111151831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).