2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide

C20H33IN4O2 — CID 110982432

IUPAC2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCc1cccc(OCCN(C)C2CCOCC2)c1.I
InChIInChI=1S/C20H32N4O2.HI/c1-4-10-22-20(21-2)23-16-17-6-5-7-19(15-17)26-14-11-24(3)18-8-12-25-13-9-18;/h4-7,15,18H,1,8-14,16H2,2-3H3,(H2,21,22,23);1H
InChIKeyQSJRBRRADAYHQK-UHFFFAOYSA-N
MW488.41 g/mol
LogP2.65
Rot. Bonds9

About 2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide

2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 110982432) has the molecular formula C20H33IN4O2 and a molecular weight of 488.41 g/mol. Its IUPAC name is 2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
PubChem CID110982432
Molecular FormulaC20H33IN4O2
Molecular Weight488.41 g/mol
Exact Mass488.16
IUPAC Name2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCc1cccc(OCCN(C)C2CCOCC2)c1.I
InChIInChI=1S/C20H32N4O2.HI/c1-4-10-22-20(21-2)23-16-17-6-5-7-19(15-17)26-14-11-24(3)18-8-12-25-13-9-18;/h4-7,15,18H,1,8-14,16H2,2-3H3,(H2,21,22,23);1H
InChIKeyQSJRBRRADAYHQK-UHFFFAOYSA-N
XLogP2.65
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(cyclopropylmethyl)-2-methyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
CID 111868180
2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006254
2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360008
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide
CID 111609539
2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109474015
2-methyl-1-(5-methylhexyl)-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
CID 111579653
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
CID 111392031
2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584484
2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530863
2-methyl-1-(6-methylheptan-2-yl)-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
CID 111173501
2-methyl-1-prop-2-enyl-3-[(3-propoxyphenyl)methyl]guanidine
CID 110980915
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide
CID 111306885

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide (CID 110982432) is 2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\C)NCc1cccc(OCCN(C)C2CCOCC2)c1.I.
What is the InChIKey of 2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is QSJRBRRADAYHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2.HI/c1-4-10-22-20(21-2)23-16-17-6-5-7-19(15-17)26-14-11-24(3)18-8-12-25-13-9-18;/h4-7,15,18H,1,8-14,16H2,2-3H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide?
2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 488.41 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 110982432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).