2-methyl-1-(5-methylhexyl)-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine

C24H42N4O2 — CID 111579653

IUPAC2-methyl-1-(5-methylhexyl)-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
SMILESC/N=C(\NCCCCC(C)C)NCc1cccc(OCCN(C)C2CCOCC2)c1
InChIInChI=1S/C24H42N4O2/c1-20(2)8-5-6-13-26-24(25-3)27-19-21-9-7-10-23(18-21)30-17-14-28(4)22-11-15-29-16-12-22/h7,9-10,18,20,22H,5-6,8,11-17,19H2,1-4H3,(H2,25,26,27)
InChIKeyZGUUMSNNIQOTIR-UHFFFAOYSA-N
MW418.63 g/mol
LogP3.67
Rot. Bonds12

About 2-methyl-1-(5-methylhexyl)-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine

2-methyl-1-(5-methylhexyl)-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine (PubChem CID 111579653) has the molecular formula C24H42N4O2 and a molecular weight of 418.63 g/mol. Its IUPAC name is 2-methyl-1-(5-methylhexyl)-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(5-methylhexyl)-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
PubChem CID111579653
Molecular FormulaC24H42N4O2
Molecular Weight418.63 g/mol
Exact Mass418.33
IUPAC Name2-methyl-1-(5-methylhexyl)-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
SMILESC/N=C(\NCCCCC(C)C)NCc1cccc(OCCN(C)C2CCOCC2)c1
InChIInChI=1S/C24H42N4O2/c1-20(2)8-5-6-13-26-24(25-3)27-19-21-9-7-10-23(18-21)30-17-14-28(4)22-11-15-29-16-12-22/h7,9-10,18,20,22H,5-6,8,11-17,19H2,1-4H3,(H2,25,26,27)
InChIKeyZGUUMSNNIQOTIR-UHFFFAOYSA-N
XLogP3.67
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.63
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-methyl-1-(6-methylheptan-2-yl)-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
CID 111173501
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-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006254
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-(3,3,3-trifluoropropyl)guanidine
CID 109474015
2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982432
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-[(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
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110976938
2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530863
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402223

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(5-methylhexyl)-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(5-methylhexyl)-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine (CID 111579653) is 2-methyl-1-(5-methylhexyl)-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(5-methylhexyl)-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(5-methylhexyl)-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine is C/N=C(\NCCCCC(C)C)NCc1cccc(OCCN(C)C2CCOCC2)c1.
What is the InChIKey of 2-methyl-1-(5-methylhexyl)-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine?
The InChIKey is ZGUUMSNNIQOTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N4O2/c1-20(2)8-5-6-13-26-24(25-3)27-19-21-9-7-10-23(18-21)30-17-14-28(4)22-11-15-29-16-12-22/h7,9-10,18,20,22H,5-6,8,11-17,19H2,1-4H3,(H2,25,26,27).
What are the key properties of 2-methyl-1-(5-methylhexyl)-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine?
2-methyl-1-(5-methylhexyl)-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine has a molecular weight of 418.63 g/mol, XLogP of 3.67, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(5-methylhexyl)-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine is sourced from PubChem (CID 111579653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).