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

C23H38N4O2S — CID 111530863

IUPAC2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESC/N=C(\NCc1cccc(OCCN(C)C2CCOCC2)c1)NC1CCC(SC)C1
InChIInChI=1S/C23H38N4O2S/c1-24-23(26-19-7-8-22(16-19)30-3)25-17-18-5-4-6-21(15-18)29-14-11-27(2)20-9-12-28-13-10-20/h4-6,15,19-20,22H,7-14,16-17H2,1-3H3,(H2,24,25,26)
InChIKeyKEXWYPQLOVDLJV-UHFFFAOYSA-N
MW434.65 g/mol
LogP3.13
Rot. Bonds9

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

2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine (PubChem CID 111530863) has the molecular formula C23H38N4O2S and a molecular weight of 434.65 g/mol. Its IUPAC name is 2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
PubChem CID111530863
Molecular FormulaC23H38N4O2S
Molecular Weight434.65 g/mol
Exact Mass434.27
IUPAC Name2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESC/N=C(\NCc1cccc(OCCN(C)C2CCOCC2)c1)NC1CCC(SC)C1
InChIInChI=1S/C23H38N4O2S/c1-24-23(26-19-7-8-22(16-19)30-3)25-17-18-5-4-6-21(15-18)29-14-11-27(2)20-9-12-28-13-10-20/h4-6,15,19-20,22H,7-14,16-17H2,1-3H3,(H2,24,25,26)
InChIKeyKEXWYPQLOVDLJV-UHFFFAOYSA-N
XLogP3.13
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.65
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-prop-2-enylguanidine;hydroiodide
CID 110982432
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide
CID 111609539
1-[(3-methoxyphenyl)methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529908
2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006254
2-[3-[[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111985319
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-(3,3,3-trifluoropropyl)guanidine
CID 109474015
2-[3-[[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111985318
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-(6-methylheptan-2-yl)-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
CID 111173501

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
The IUPAC name of 2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine (CID 111530863) is 2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine.
What is the SMILES notation for 2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
The canonical SMILES for 2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine is C/N=C(\NCc1cccc(OCCN(C)C2CCOCC2)c1)NC1CCC(SC)C1.
What is the InChIKey of 2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
The InChIKey is KEXWYPQLOVDLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O2S/c1-24-23(26-19-7-8-22(16-19)30-3)25-17-18-5-4-6-21(15-18)29-14-11-27(2)20-9-12-28-13-10-20/h4-6,15,19-20,22H,7-14,16-17H2,1-3H3,(H2,24,25,26).
What are the key properties of 2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine has a molecular weight of 434.65 g/mol, XLogP of 3.13, 9 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-(3-methylsulfanylcyclopentyl)guanidine is sourced from PubChem (CID 111530863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).