1-(3,3-diphenylpropyl)-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine

C25H35N3O2 — CID 111667718

IUPAC1-(3,3-diphenylpropyl)-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine
SMILESC/N=C(\NCCCOC1CCOCC1)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H35N3O2/c1-26-25(27-16-8-18-30-23-14-19-29-20-15-23)28-17-13-24(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-7,9-12,23-24H,8,13-20H2,1H3,(H2,26,27,28)
InChIKeyMRNMLFGIKGXXCQ-UHFFFAOYSA-N
MW409.57 g/mol
LogP3.96
Rot. Bonds10

About 1-(3,3-diphenylpropyl)-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine

1-(3,3-diphenylpropyl)-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine (PubChem CID 111667718) has the molecular formula C25H35N3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is 1-(3,3-diphenylpropyl)-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine.

Molecular Properties

Compound Name1-(3,3-diphenylpropyl)-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine
PubChem CID111667718
Molecular FormulaC25H35N3O2
Molecular Weight409.57 g/mol
Exact Mass409.27
IUPAC Name1-(3,3-diphenylpropyl)-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine
SMILESC/N=C(\NCCCOC1CCOCC1)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H35N3O2/c1-26-25(27-16-8-18-30-23-14-19-29-20-15-23)28-17-13-24(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-7,9-12,23-24H,8,13-20H2,1H3,(H2,26,27,28)
InChIKeyMRNMLFGIKGXXCQ-UHFFFAOYSA-N
XLogP3.96
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 53.96
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-[3-(oxan-4-yloxy)propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111772745
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667418
1-(3,3-diphenylpropyl)-3-(3-methoxypropyl)-2-methylguanidine
CID 110975059
1-(3-cyclopentyloxypropyl)-2-methyl-3-(1-phenylethyl)guanidine
CID 110948758
2-methyl-1-[(4-methylphenyl)methyl]-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667350
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667612
1-(3-butoxypropyl)-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 111667745
1-cyclopentyl-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111771266
1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 111667249
1-(3-cyclohexyloxypropyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111134639
2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-(1-thiophen-2-ylethyl)guanidine
CID 111667254
2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-prop-2-enylguanidine
CID 111667444

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diphenylpropyl)-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine?
The IUPAC name of 1-(3,3-diphenylpropyl)-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine (CID 111667718) is 1-(3,3-diphenylpropyl)-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine.
What is the SMILES notation for 1-(3,3-diphenylpropyl)-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine?
The canonical SMILES for 1-(3,3-diphenylpropyl)-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine is C/N=C(\NCCCOC1CCOCC1)NCCC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(3,3-diphenylpropyl)-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine?
The InChIKey is MRNMLFGIKGXXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O2/c1-26-25(27-16-8-18-30-23-14-19-29-20-15-23)28-17-13-24(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-7,9-12,23-24H,8,13-20H2,1H3,(H2,26,27,28).
What are the key properties of 1-(3,3-diphenylpropyl)-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine?
1-(3,3-diphenylpropyl)-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine has a molecular weight of 409.57 g/mol, XLogP of 3.96, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diphenylpropyl)-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine is sourced from PubChem (CID 111667718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).