2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine

C23H37N3O3 — CID 111644022

IUPAC2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOCC1)NCC1CCCOC1c1ccccc1
InChIInChI=1S/C23H37N3O3/c1-24-23(25-12-6-13-28-18-19-10-15-27-16-11-19)26-17-21-9-5-14-29-22(21)20-7-3-2-4-8-20/h2-4,7-8,19,21-22H,5-6,9-18H2,1H3,(H2,24,25,26)
InChIKeyLJQOGEDKSJFRON-UHFFFAOYSA-N
MW403.57 g/mol
LogP3.15
Rot. Bonds9

About 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine

2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine (PubChem CID 111644022) has the molecular formula C23H37N3O3 and a molecular weight of 403.57 g/mol. Its IUPAC name is 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine
PubChem CID111644022
Molecular FormulaC23H37N3O3
Molecular Weight403.57 g/mol
Exact Mass403.28
IUPAC Name2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOCC1)NCC1CCCOC1c1ccccc1
InChIInChI=1S/C23H37N3O3/c1-24-23(25-12-6-13-28-18-19-10-15-27-16-11-19)26-17-21-9-5-14-29-22(21)20-7-3-2-4-8-20/h2-4,7-8,19,21-22H,5-6,9-18H2,1H3,(H2,24,25,26)
InChIKeyLJQOGEDKSJFRON-UHFFFAOYSA-N
XLogP3.15
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 53.15
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-(4-ethoxybutyl)-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111944560
2-methyl-1-pentyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111128238
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-phenoxyethyl)guanidine
CID 111644452
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 111620959
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620168
2-methyl-1-(3-methylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 110979391
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111644451
1-(3-cyclohexyloxypropyl)-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620800
1-(cyclooctylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642760
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-phenoxyethyl)guanidine
CID 111620524
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(5-phenylpentyl)guanidine;hydroiodide
CID 111642363
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111643343

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine (CID 111644022) is 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine is C/N=C(\NCCCOCC1CCOCC1)NCC1CCCOC1c1ccccc1.
What is the InChIKey of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine?
The InChIKey is LJQOGEDKSJFRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O3/c1-24-23(25-12-6-13-28-18-19-10-15-27-16-11-19)26-17-21-9-5-14-29-22(21)20-7-3-2-4-8-20/h2-4,7-8,19,21-22H,5-6,9-18H2,1H3,(H2,24,25,26).
What are the key properties of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine?
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine has a molecular weight of 403.57 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine is sourced from PubChem (CID 111644022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).