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

C25H44N4O2 — CID 111203272

IUPAC1-ethyl-3-(5-methylhexan-2-yl)-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OCCN(C)C2CCOCC2)c1)NC(C)CCC(C)C
InChIInChI=1S/C25H44N4O2/c1-6-26-25(28-21(4)11-10-20(2)3)27-19-22-8-7-9-24(18-22)31-17-14-29(5)23-12-15-30-16-13-23/h7-9,18,20-21,23H,6,10-17,19H2,1-5H3,(H2,26,27,28)
InChIKeyIESRVCOBEFPMRL-UHFFFAOYSA-N
MW432.65 g/mol
LogP4.06
Rot. Bonds12

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

1-ethyl-3-(5-methylhexan-2-yl)-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine (PubChem CID 111203272) has the molecular formula C25H44N4O2 and a molecular weight of 432.65 g/mol. Its IUPAC name is 1-ethyl-3-(5-methylhexan-2-yl)-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(5-methylhexan-2-yl)-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
PubChem CID111203272
Molecular FormulaC25H44N4O2
Molecular Weight432.65 g/mol
Exact Mass432.35
IUPAC Name1-ethyl-3-(5-methylhexan-2-yl)-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OCCN(C)C2CCOCC2)c1)NC(C)CCC(C)C
InChIInChI=1S/C25H44N4O2/c1-6-26-25(28-21(4)11-10-20(2)3)27-19-22-8-7-9-24(18-22)31-17-14-29(5)23-12-15-30-16-13-23/h7-9,18,20-21,23H,6,10-17,19H2,1-5H3,(H2,26,27,28)
InChIKeyIESRVCOBEFPMRL-UHFFFAOYSA-N
XLogP4.06
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.65
LogP ≤ 54.06
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'}

Analyze 1-ethyl-3-(5-methylhexan-2-yl)-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine with MolForge

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Related Compounds

1-tert-butyl-3-ethyl-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide
CID 110966697
1-ethyl-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-pentylguanidine
CID 111130334
2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111099556
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
CID 111876667
2-methyl-1-(6-methylheptan-2-yl)-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
CID 111173501
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
CID 111260635
2-methyl-1-(5-methylhexyl)-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
CID 111579653
1-ethyl-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111235210
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642721
N-ethyl-N'-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984863
N'-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111099549
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide
CID 110999420

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(5-methylhexan-2-yl)-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(5-methylhexan-2-yl)-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine (CID 111203272) is 1-ethyl-3-(5-methylhexan-2-yl)-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(5-methylhexan-2-yl)-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(5-methylhexan-2-yl)-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(OCCN(C)C2CCOCC2)c1)NC(C)CCC(C)C.
What is the InChIKey of 1-ethyl-3-(5-methylhexan-2-yl)-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine?
The InChIKey is IESRVCOBEFPMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N4O2/c1-6-26-25(28-21(4)11-10-20(2)3)27-19-22-8-7-9-24(18-22)31-17-14-29(5)23-12-15-30-16-13-23/h7-9,18,20-21,23H,6,10-17,19H2,1-5H3,(H2,26,27,28).
What are the key properties of 1-ethyl-3-(5-methylhexan-2-yl)-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine?
1-ethyl-3-(5-methylhexan-2-yl)-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine has a molecular weight of 432.65 g/mol, XLogP of 4.06, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(5-methylhexan-2-yl)-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine is sourced from PubChem (CID 111203272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).