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

C18H29N3O2 — CID 111036028

IUPAC2-[3-(oxolan-2-ylmethoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine
SMILESCC(C)c1cccc(N/C(N)=N/CCCOCC2CCCO2)c1
InChIInChI=1S/C18H29N3O2/c1-14(2)15-6-3-7-16(12-15)21-18(19)20-9-5-10-22-13-17-8-4-11-23-17/h3,6-7,12,14,17H,4-5,8-11,13H2,1-2H3,(H3,19,20,21)
InChIKeyIZBRSWVBISNWBK-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.12
Rot. Bonds8

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

2-[3-(oxolan-2-ylmethoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine (PubChem CID 111036028) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 2-[3-(oxolan-2-ylmethoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine.

Molecular Properties

Compound Name2-[3-(oxolan-2-ylmethoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine
PubChem CID111036028
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name2-[3-(oxolan-2-ylmethoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine
SMILESCC(C)c1cccc(N/C(N)=N/CCCOCC2CCCO2)c1
InChIInChI=1S/C18H29N3O2/c1-14(2)15-6-3-7-16(12-15)21-18(19)20-9-5-10-22-13-17-8-4-11-23-17/h3,6-7,12,14,17H,4-5,8-11,13H2,1-2H3,(H3,19,20,21)
InChIKeyIZBRSWVBISNWBK-UHFFFAOYSA-N
XLogP3.12
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.12
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-[3-(oxolan-2-ylmethoxy)propyl]-1-phenylguanidine
CID 110913496
1-(3,4-dimethoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111036014
2-[3-(2-hydroxyethoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine
CID 110018620
1-(2,6-diethylphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111036000
1-(3,4-dimethylphenyl)-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
CID 111801830
1-(4-methoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111035965
2-(5-methoxypentyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111087608
2-(2-cyclopropylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111814614
cyclopentyl 4-[[amino-(3-propan-2-ylanilino)methylidene]amino]butanoate
CID 111810898
2-[3-(4-methylpiperidin-1-yl)propyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111034877
2-[2-(2-methoxyethoxy)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111069303
N-[3-(1-methylsulfanylethyl)phenyl]-2-(oxolan-2-ylmethoxy)acetamide
CID 56785834

Frequently Asked Questions

What is the IUPAC name of 2-[3-(oxolan-2-ylmethoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine?
The IUPAC name of 2-[3-(oxolan-2-ylmethoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine (CID 111036028) is 2-[3-(oxolan-2-ylmethoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine.
What is the SMILES notation for 2-[3-(oxolan-2-ylmethoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine?
The canonical SMILES for 2-[3-(oxolan-2-ylmethoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine is CC(C)c1cccc(N/C(N)=N/CCCOCC2CCCO2)c1.
What is the InChIKey of 2-[3-(oxolan-2-ylmethoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine?
The InChIKey is IZBRSWVBISNWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-14(2)15-6-3-7-16(12-15)21-18(19)20-9-5-10-22-13-17-8-4-11-23-17/h3,6-7,12,14,17H,4-5,8-11,13H2,1-2H3,(H3,19,20,21).
What are the key properties of 2-[3-(oxolan-2-ylmethoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine?
2-[3-(oxolan-2-ylmethoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine has a molecular weight of 319.45 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(oxolan-2-ylmethoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine is sourced from PubChem (CID 111036028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).