2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine

C19H31N3O3 — CID 111645104

IUPAC2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOC1)NCCOc1ccccc1C
InChIInChI=1S/C19H31N3O3/c1-16-6-3-4-7-18(16)25-13-10-22-19(20-2)21-9-5-11-23-14-17-8-12-24-15-17/h3-4,6-7,17H,5,8-15H2,1-2H3,(H2,20,21,22)
InChIKeyABPAHULVLBUKAR-UHFFFAOYSA-N
MW349.47 g/mol
LogP1.98
Rot. Bonds10

About 2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine

2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine (PubChem CID 111645104) has the molecular formula C19H31N3O3 and a molecular weight of 349.47 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
PubChem CID111645104
Molecular FormulaC19H31N3O3
Molecular Weight349.47 g/mol
Exact Mass349.24
IUPAC Name2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOC1)NCCOc1ccccc1C
InChIInChI=1S/C19H31N3O3/c1-16-6-3-4-7-18(16)25-13-10-22-19(20-2)21-9-5-11-23-14-17-8-12-24-15-17/h3-4,6-7,17H,5,8-15H2,1-2H3,(H2,20,21,22)
InChIKeyABPAHULVLBUKAR-UHFFFAOYSA-N
XLogP1.98
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 51.98
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-[4-(4-methylphenoxy)butyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645744
1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645303
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-phenoxyethyl)guanidine
CID 111644452
1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645773
N-[2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111647094
1-(2-ethoxyethyl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645564
1-(3-methoxypropyl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647528
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111644451
1-ethyl-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645237
2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine
CID 111646116
1-[[2-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111646248
1-(3-ethoxypropyl)-2-methyl-3-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111782631

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine (CID 111645104) is 2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine is C/N=C(\NCCCOCC1CCOC1)NCCOc1ccccc1C.
What is the InChIKey of 2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The InChIKey is ABPAHULVLBUKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-16-6-3-4-7-18(16)25-13-10-22-19(20-2)21-9-5-11-23-14-17-8-12-24-15-17/h3-4,6-7,17H,5,8-15H2,1-2H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine has a molecular weight of 349.47 g/mol, XLogP of 1.98, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111645104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).