1-ethyl-3-propan-2-yl-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide

C15H27IN4O — CID 111124552

IUPAC1-ethyl-3-propan-2-yl-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCCOc1ncccc1C/N=C(\NCC)NC(C)C.I
InChIInChI=1S/C15H26N4O.HI/c1-5-10-20-14-13(8-7-9-17-14)11-18-15(16-6-2)19-12(3)4;/h7-9,12H,5-6,10-11H2,1-4H3,(H2,16,18,19);1H
InChIKeyNHDKPMZZCDOKSX-UHFFFAOYSA-N
MW406.31 g/mol
LogP2.95
Rot. Bonds7

About 1-ethyl-3-propan-2-yl-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide

1-ethyl-3-propan-2-yl-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111124552) has the molecular formula C15H27IN4O and a molecular weight of 406.31 g/mol. Its IUPAC name is 1-ethyl-3-propan-2-yl-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-propan-2-yl-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111124552
Molecular FormulaC15H27IN4O
Molecular Weight406.31 g/mol
Exact Mass406.12
IUPAC Name1-ethyl-3-propan-2-yl-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCCOc1ncccc1C/N=C(\NCC)NC(C)C.I
InChIInChI=1S/C15H26N4O.HI/c1-5-10-20-14-13(8-7-9-17-14)11-18-15(16-6-2)19-12(3)4;/h7-9,12H,5-6,10-11H2,1-4H3,(H2,16,18,19);1H
InChIKeyNHDKPMZZCDOKSX-UHFFFAOYSA-N
XLogP2.95
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 52.95
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-ethyl-3-propan-2-yl-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine
CID 111125911
1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204299
2-methyl-1-propan-2-yl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 111125546
1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 111710259
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 109417991
1-ethyl-3-heptan-2-yl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111194747
1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 111931054
2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110939813
2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111850233
1-ethyl-3-propan-2-yl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111125470
1-ethyl-3-heptan-2-yl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111194748
2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344604

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-propan-2-yl-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-propan-2-yl-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111124552) is 1-ethyl-3-propan-2-yl-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-propan-2-yl-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-propan-2-yl-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide is CCCOc1ncccc1C/N=C(\NCC)NC(C)C.I.
What is the InChIKey of 1-ethyl-3-propan-2-yl-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is NHDKPMZZCDOKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O.HI/c1-5-10-20-14-13(8-7-9-17-14)11-18-15(16-6-2)19-12(3)4;/h7-9,12H,5-6,10-11H2,1-4H3,(H2,16,18,19);1H.
What are the key properties of 1-ethyl-3-propan-2-yl-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
1-ethyl-3-propan-2-yl-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 406.31 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-propan-2-yl-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111124552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).