1-(2,6-diethylphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine

C19H31N3O2 — CID 111036000

IUPAC1-(2,6-diethylphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESCCc1cccc(CC)c1N/C(N)=N/CCCOCC1CCCO1
InChIInChI=1S/C19H31N3O2/c1-3-15-8-5-9-16(4-2)18(15)22-19(20)21-11-7-12-23-14-17-10-6-13-24-17/h5,8-9,17H,3-4,6-7,10-14H2,1-2H3,(H3,20,21,22)
InChIKeyUDJUWKFDJRDXLY-UHFFFAOYSA-N
MW333.48 g/mol
LogP3.12
Rot. Bonds9

About 1-(2,6-diethylphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine

1-(2,6-diethylphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine (PubChem CID 111036000) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
PubChem CID111036000
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name1-(2,6-diethylphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESCCc1cccc(CC)c1N/C(N)=N/CCCOCC1CCCO1
InChIInChI=1S/C19H31N3O2/c1-3-15-8-5-9-16(4-2)18(15)22-19(20)21-11-7-12-23-14-17-10-6-13-24-17/h5,8-9,17H,3-4,6-7,10-14H2,1-2H3,(H3,20,21,22)
InChIKeyUDJUWKFDJRDXLY-UHFFFAOYSA-N
XLogP3.12
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
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

1-(2,6-diethylphenyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111818460
2-[3-(oxolan-2-ylmethoxy)propyl]-1-phenylguanidine
CID 110913496
2-[3-(oxolan-2-ylmethoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111036028
1-(4-methoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111035965
1-(3,4-dimethoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111036014
1-(3,4-dimethylphenyl)-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
CID 111801830
2-(2-butoxyethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111075012
2-[2-(2-butoxyethoxy)ethyl]-1-(2,6-diethylphenyl)guanidine
CID 111821789
1-hexyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111035993
1,1-diethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111035992
ethyl 4-[[N'-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111036020
1-(2,6-diethylphenyl)-2-(4-propan-2-yloxybutyl)guanidine;hydroiodide
CID 110029217

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-(2,6-diethylphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine (CID 111036000) is 1-(2,6-diethylphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-(2,6-diethylphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-(2,6-diethylphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine is CCc1cccc(CC)c1N/C(N)=N/CCCOCC1CCCO1.
What is the InChIKey of 1-(2,6-diethylphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The InChIKey is UDJUWKFDJRDXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-3-15-8-5-9-16(4-2)18(15)22-19(20)21-11-7-12-23-14-17-10-6-13-24-17/h5,8-9,17H,3-4,6-7,10-14H2,1-2H3,(H3,20,21,22).
What are the key properties of 1-(2,6-diethylphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
1-(2,6-diethylphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine has a molecular weight of 333.48 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethylphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111036000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).