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

C25H37IN4O3 — CID 111006254

IUPAC2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccccc1)NCc1cccc(OCCN(C)C2CCOCC2)c1.I
InChIInChI=1S/C25H36N4O3.HI/c1-26-25(27-13-17-31-23-8-4-3-5-9-23)28-20-21-7-6-10-24(19-21)32-18-14-29(2)22-11-15-30-16-12-22;/h3-10,19,22H,11-18,20H2,1-2H3,(H2,26,27,28);1H
InChIKeyANFKSXDIAPCMQV-UHFFFAOYSA-N
MW568.50 g/mol
LogP3.54
Rot. Bonds11

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

2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide (PubChem CID 111006254) has the molecular formula C25H37IN4O3 and a molecular weight of 568.50 g/mol. Its IUPAC name is 2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
PubChem CID111006254
Molecular FormulaC25H37IN4O3
Molecular Weight568.50 g/mol
Exact Mass568.19
IUPAC Name2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccccc1)NCc1cccc(OCCN(C)C2CCOCC2)c1.I
InChIInChI=1S/C25H36N4O3.HI/c1-26-25(27-13-17-31-23-8-4-3-5-9-23)28-20-21-7-6-10-24(19-21)32-18-14-29(2)22-11-15-30-16-12-22;/h3-10,19,22H,11-18,20H2,1-2H3,(H2,26,27,28);1H
InChIKeyANFKSXDIAPCMQV-UHFFFAOYSA-N
XLogP3.54
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.50
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(cyclopropylmethyl)-2-methyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
CID 111868180
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-(3,3,3-trifluoropropyl)guanidine
CID 109474015
2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360008
2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982432
2-methyl-1-(5-methylhexyl)-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
CID 111579653
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-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584484
2-methyl-1-(6-methylheptan-2-yl)-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
CID 111173501
2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530863
2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-phenoxyethyl)guanidine
CID 111004963
2-amino-N-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]acetamide
CID 119875630

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide (CID 111006254) is 2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide is C/N=C(\NCCOc1ccccc1)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-(2-phenoxyethyl)guanidine;hydroiodide?
The InChIKey is ANFKSXDIAPCMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3.HI/c1-26-25(27-13-17-31-23-8-4-3-5-9-23)28-20-21-7-6-10-24(19-21)32-18-14-29(2)22-11-15-30-16-12-22;/h3-10,19,22H,11-18,20H2,1-2H3,(H2,26,27,28);1H.
What are the key properties of 2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide?
2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide has a molecular weight of 568.50 g/mol, XLogP of 3.54, 11 rotatable bonds, 2 hydrogen bond donors, and 5 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-(2-phenoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111006254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).