2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(3-phenoxypropyl)guanidine

C17H28N4O2 — CID 111417555

IUPAC2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(3-phenoxypropyl)guanidine
SMILESC/N=C(\NCCCOc1ccccc1)NCC1CN(C)CCO1
InChIInChI=1S/C17H28N4O2/c1-18-17(20-13-16-14-21(2)10-12-23-16)19-9-6-11-22-15-7-4-3-5-8-15/h3-5,7-8,16H,6,9-14H2,1-2H3,(H2,18,19,20)
InChIKeyJMYXXPYLHBXOMY-UHFFFAOYSA-N
MW320.44 g/mol
LogP0.95
Rot. Bonds7

About 2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(3-phenoxypropyl)guanidine

2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(3-phenoxypropyl)guanidine (PubChem CID 111417555) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(3-phenoxypropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(3-phenoxypropyl)guanidine
PubChem CID111417555
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(3-phenoxypropyl)guanidine
SMILESC/N=C(\NCCCOc1ccccc1)NCC1CN(C)CCO1
InChIInChI=1S/C17H28N4O2/c1-18-17(20-13-16-14-21(2)10-12-23-16)19-9-6-11-22-15-7-4-3-5-8-15/h3-5,7-8,16H,6,9-14H2,1-2H3,(H2,18,19,20)
InChIKeyJMYXXPYLHBXOMY-UHFFFAOYSA-N
XLogP0.95
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 50.95
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

1-(3-methoxypropyl)-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 110974815
2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(2-phenylethyl)guanidine
CID 111134903
2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372583
2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418828
1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111832488
1-(3-indol-1-ylpropyl)-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 111341188
2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(3-phenoxypropyl)guanidine
CID 111418107
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111311534
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111230709
2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111172057
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 111970761
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111845377

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(3-phenoxypropyl)guanidine?
The IUPAC name of 2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(3-phenoxypropyl)guanidine (CID 111417555) is 2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(3-phenoxypropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(3-phenoxypropyl)guanidine?
The canonical SMILES for 2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(3-phenoxypropyl)guanidine is C/N=C(\NCCCOc1ccccc1)NCC1CN(C)CCO1.
What is the InChIKey of 2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(3-phenoxypropyl)guanidine?
The InChIKey is JMYXXPYLHBXOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-18-17(20-13-16-14-21(2)10-12-23-16)19-9-6-11-22-15-7-4-3-5-8-15/h3-5,7-8,16H,6,9-14H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(3-phenoxypropyl)guanidine?
2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(3-phenoxypropyl)guanidine has a molecular weight of 320.44 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(3-phenoxypropyl)guanidine is sourced from PubChem (CID 111417555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).