2-[3-(oxolan-3-ylmethoxy)propyl]-1-(3-phenoxyphenyl)guanidine

C21H27N3O3 — CID 111818596

IUPAC2-[3-(oxolan-3-ylmethoxy)propyl]-1-(3-phenoxyphenyl)guanidine
SMILESN/C(=N\CCCOCC1CCOC1)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H27N3O3/c22-21(23-11-5-12-25-15-17-10-13-26-16-17)24-18-6-4-9-20(14-18)27-19-7-2-1-3-8-19/h1-4,6-9,14,17H,5,10-13,15-16H2,(H3,22,23,24)
InChIKeyKINADEIPVMRVGU-UHFFFAOYSA-N
MW369.46 g/mol
LogP3.65
Rot. Bonds9

About 2-[3-(oxolan-3-ylmethoxy)propyl]-1-(3-phenoxyphenyl)guanidine

2-[3-(oxolan-3-ylmethoxy)propyl]-1-(3-phenoxyphenyl)guanidine (PubChem CID 111818596) has the molecular formula C21H27N3O3 and a molecular weight of 369.46 g/mol. Its IUPAC name is 2-[3-(oxolan-3-ylmethoxy)propyl]-1-(3-phenoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[3-(oxolan-3-ylmethoxy)propyl]-1-(3-phenoxyphenyl)guanidine
PubChem CID111818596
Molecular FormulaC21H27N3O3
Molecular Weight369.46 g/mol
Exact Mass369.21
IUPAC Name2-[3-(oxolan-3-ylmethoxy)propyl]-1-(3-phenoxyphenyl)guanidine
SMILESN/C(=N\CCCOCC1CCOC1)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H27N3O3/c22-21(23-11-5-12-25-15-17-10-13-26-16-17)24-18-6-4-9-20(14-18)27-19-7-2-1-3-8-19/h1-4,6-9,14,17H,5,10-13,15-16H2,(H3,22,23,24)
InChIKeyKINADEIPVMRVGU-UHFFFAOYSA-N
XLogP3.65
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.65
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-(3,4-dimethoxyphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111818589
1-(4-methylphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111818603
1-(3-chloro-4-methoxyphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111818606
2-[3-(furan-2-ylmethoxy)propyl]-1-(3-phenoxyphenyl)guanidine
CID 111597860
2-(cyclopropylmethyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111598069
4-[[amino-(3-phenoxyanilino)methylidene]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111599045
1-(2,6-diethylphenyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111818460
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 109461589
1-(4-ethylphenyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111818498
2-[3-(oxolan-2-ylmethoxy)propyl]-1-phenylguanidine
CID 110913496
2-ethyl-1-(3-phenoxyphenyl)guanidine
CID 55068736
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(3-phenoxyphenyl)guanidine
CID 111809246

Frequently Asked Questions

What is the IUPAC name of 2-[3-(oxolan-3-ylmethoxy)propyl]-1-(3-phenoxyphenyl)guanidine?
The IUPAC name of 2-[3-(oxolan-3-ylmethoxy)propyl]-1-(3-phenoxyphenyl)guanidine (CID 111818596) is 2-[3-(oxolan-3-ylmethoxy)propyl]-1-(3-phenoxyphenyl)guanidine.
What is the SMILES notation for 2-[3-(oxolan-3-ylmethoxy)propyl]-1-(3-phenoxyphenyl)guanidine?
The canonical SMILES for 2-[3-(oxolan-3-ylmethoxy)propyl]-1-(3-phenoxyphenyl)guanidine is N/C(=N\CCCOCC1CCOC1)Nc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 2-[3-(oxolan-3-ylmethoxy)propyl]-1-(3-phenoxyphenyl)guanidine?
The InChIKey is KINADEIPVMRVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c22-21(23-11-5-12-25-15-17-10-13-26-16-17)24-18-6-4-9-20(14-18)27-19-7-2-1-3-8-19/h1-4,6-9,14,17H,5,10-13,15-16H2,(H3,22,23,24).
What are the key properties of 2-[3-(oxolan-3-ylmethoxy)propyl]-1-(3-phenoxyphenyl)guanidine?
2-[3-(oxolan-3-ylmethoxy)propyl]-1-(3-phenoxyphenyl)guanidine has a molecular weight of 369.46 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(oxolan-3-ylmethoxy)propyl]-1-(3-phenoxyphenyl)guanidine is sourced from PubChem (CID 111818596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).