1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide

C16H30IN3O2 — CID 111544312

IUPAC1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccco1)NCCC(OCC)C(C)C.I
InChIInChI=1S/C16H29N3O2.HI/c1-5-17-16(19-12-14-8-7-11-21-14)18-10-9-15(13(3)4)20-6-2;/h7-8,11,13,15H,5-6,9-10,12H2,1-4H3,(H2,17,18,19);1H
InChIKeyNIHBXVKVZPRWOS-UHFFFAOYSA-N
MW423.34 g/mol
LogP3.40
Rot. Bonds9

About 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide

1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111544312) has the molecular formula C16H30IN3O2 and a molecular weight of 423.34 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111544312
Molecular FormulaC16H30IN3O2
Molecular Weight423.34 g/mol
Exact Mass423.14
IUPAC Name1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccco1)NCCC(OCC)C(C)C.I
InChIInChI=1S/C16H29N3O2.HI/c1-5-17-16(19-12-14-8-7-11-21-14)18-10-9-15(13(3)4)20-6-2;/h7-8,11,13,15H,5-6,9-10,12H2,1-4H3,(H2,17,18,19);1H
InChIKeyNIHBXVKVZPRWOS-UHFFFAOYSA-N
XLogP3.40
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-ethoxy-4-methylpentyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111718717
1-(3-ethoxy-4-methylpentyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111718459
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111718210
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide
CID 111718617
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938717
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111980549
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide
CID 111717685
1-ethyl-2-(furan-2-ylmethyl)-3-propan-2-ylguanidine;hydroiodide
CID 111126807
1-ethyl-2-(furan-2-ylmethyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 110938719
1-(3-ethoxy-4-methylpentyl)-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
CID 111717425
1-ethyl-2,3-bis(furan-2-ylmethyl)guanidine
CID 110938014
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111717887

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide (CID 111544312) is 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccco1)NCCC(OCC)C(C)C.I.
What is the InChIKey of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is NIHBXVKVZPRWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2.HI/c1-5-17-16(19-12-14-8-7-11-21-14)18-10-9-15(13(3)4)20-6-2;/h7-8,11,13,15H,5-6,9-10,12H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide?
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 423.34 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111544312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).