2-methyl-1-(oxolan-2-ylmethyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]guanidine

C18H29N3O2 — CID 111560771

IUPAC2-methyl-1-(oxolan-2-ylmethyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]guanidine
SMILESC/N=C(/NCCOc1ccccc1C(C)C)NCC1CCCO1
InChIInChI=1S/C18H29N3O2/c1-14(2)16-8-4-5-9-17(16)23-12-10-20-18(19-3)21-13-15-7-6-11-22-15/h4-5,8-9,14-15H,6-7,10-13H2,1-3H3,(H2,19,20,21)
InChIKeyIXKISZIEINZHRS-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.53
Rot. Bonds7

About 2-methyl-1-(oxolan-2-ylmethyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]guanidine

2-methyl-1-(oxolan-2-ylmethyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]guanidine (PubChem CID 111560771) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 2-methyl-1-(oxolan-2-ylmethyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(oxolan-2-ylmethyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]guanidine
PubChem CID111560771
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name2-methyl-1-(oxolan-2-ylmethyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]guanidine
SMILESC/N=C(/NCCOc1ccccc1C(C)C)NCC1CCCO1
InChIInChI=1S/C18H29N3O2/c1-14(2)16-8-4-5-9-17(16)23-12-10-20-18(19-3)21-13-15-7-6-11-22-15/h4-5,8-9,14-15H,6-7,10-13H2,1-3H3,(H2,19,20,21)
InChIKeyIXKISZIEINZHRS-UHFFFAOYSA-N
XLogP2.53
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[2-(3-methylbutoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138850
2-methyl-1-(oxolan-2-ylmethyl)-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111139820
1-(3,3-diphenylpropyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137624
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138761
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111502914
1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111968367
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138447
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
CID 111785223
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111501906
2-methyl-1-[2-(oxolan-2-ylmethoxy)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111545682
4-ethoxy-N-(oxolan-2-ylmethyl)-3-[(2-propan-2-ylphenoxy)methyl]benzamide
CID 133238905
2-(4-bromo-2-propan-2-ylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]ethanamine
CID 7394850

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(oxolan-2-ylmethyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]guanidine?
The IUPAC name of 2-methyl-1-(oxolan-2-ylmethyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]guanidine (CID 111560771) is 2-methyl-1-(oxolan-2-ylmethyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-(oxolan-2-ylmethyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-(oxolan-2-ylmethyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]guanidine is C/N=C(/NCCOc1ccccc1C(C)C)NCC1CCCO1.
What is the InChIKey of 2-methyl-1-(oxolan-2-ylmethyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]guanidine?
The InChIKey is IXKISZIEINZHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-14(2)16-8-4-5-9-17(16)23-12-10-20-18(19-3)21-13-15-7-6-11-22-15/h4-5,8-9,14-15H,6-7,10-13H2,1-3H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-(oxolan-2-ylmethyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]guanidine?
2-methyl-1-(oxolan-2-ylmethyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]guanidine has a molecular weight of 319.45 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(oxolan-2-ylmethyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]guanidine is sourced from PubChem (CID 111560771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).