2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-phenoxyethyl)guanidine

C23H31N3O2 — CID 111620524

IUPAC2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-phenoxyethyl)guanidine
SMILESC/N=C(\NCCOc1ccccc1)NCC1CCCOC1c1ccc(C)cc1
InChIInChI=1S/C23H31N3O2/c1-18-10-12-19(13-11-18)22-20(7-6-15-28-22)17-26-23(24-2)25-14-16-27-21-8-4-3-5-9-21/h3-5,8-13,20,22H,6-7,14-17H2,1-2H3,(H2,24,25,26)
InChIKeyMLTMQGSOTDYIRU-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.71
Rot. Bonds7

About 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-phenoxyethyl)guanidine

2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-phenoxyethyl)guanidine (PubChem CID 111620524) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-phenoxyethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-phenoxyethyl)guanidine
PubChem CID111620524
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-phenoxyethyl)guanidine
SMILESC/N=C(\NCCOc1ccccc1)NCC1CCCOC1c1ccc(C)cc1
InChIInChI=1S/C23H31N3O2/c1-18-10-12-19(13-11-18)22-20(7-6-15-28-22)17-26-23(24-2)25-14-16-27-21-8-4-3-5-9-21/h3-5,8-13,20,22H,6-7,14-17H2,1-2H3,(H2,24,25,26)
InChIKeyMLTMQGSOTDYIRU-UHFFFAOYSA-N
XLogP3.71
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.71
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

1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620168
1-(3-anilinopropyl)-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620306
1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111478585
2,2-dimethyl-N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]propanamide
CID 111619624
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620386
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111987232
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111620385
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111620183
2-methyl-1-[(2-methylphenyl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620244
tert-butyl N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111620731
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620436
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 109460696

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-phenoxyethyl)guanidine?
The IUPAC name of 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-phenoxyethyl)guanidine (CID 111620524) is 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-phenoxyethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-phenoxyethyl)guanidine?
The canonical SMILES for 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-phenoxyethyl)guanidine is C/N=C(\NCCOc1ccccc1)NCC1CCCOC1c1ccc(C)cc1.
What is the InChIKey of 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-phenoxyethyl)guanidine?
The InChIKey is MLTMQGSOTDYIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-18-10-12-19(13-11-18)22-20(7-6-15-28-22)17-26-23(24-2)25-14-16-27-21-8-4-3-5-9-21/h3-5,8-13,20,22H,6-7,14-17H2,1-2H3,(H2,24,25,26).
What are the key properties of 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-phenoxyethyl)guanidine?
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-phenoxyethyl)guanidine has a molecular weight of 381.52 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-phenoxyethyl)guanidine is sourced from PubChem (CID 111620524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).