1-(4-ethylphenyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine

C18H29N3O2 — CID 111818498

IUPAC1-(4-ethylphenyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESCCc1ccc(N/C(N)=N/CCCOCC2CCOCC2)cc1
InChIInChI=1S/C18H29N3O2/c1-2-15-4-6-17(7-5-15)21-18(19)20-10-3-11-23-14-16-8-12-22-13-9-16/h4-7,16H,2-3,8-14H2,1H3,(H3,19,20,21)
InChIKeyQLAVNJUFSLUWLL-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.81
Rot. Bonds8

About 1-(4-ethylphenyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine

1-(4-ethylphenyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine (PubChem CID 111818498) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
PubChem CID111818498
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name1-(4-ethylphenyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESCCc1ccc(N/C(N)=N/CCCOCC2CCOCC2)cc1
InChIInChI=1S/C18H29N3O2/c1-2-15-4-6-17(7-5-15)21-18(19)20-10-3-11-23-14-16-8-12-22-13-9-16/h4-7,16H,2-3,8-14H2,1H3,(H3,19,20,21)
InChIKeyQLAVNJUFSLUWLL-UHFFFAOYSA-N
XLogP2.81
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 ≤ 52.81
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
1-(4-methylphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111818603
2-[3-(cyclopropylmethoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111035230
1-(3,4-dimethoxyphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111818589
1-(4-ethylphenyl)-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111035813
1-(3-chloro-4-methoxyphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111818606
2-[2-(2-butoxyethoxy)ethyl]-1-(4-ethylphenyl)guanidine;hydroiodide
CID 111821812
2-[3-(oxolan-3-ylmethoxy)propyl]-1-(3-phenoxyphenyl)guanidine
CID 111818596
1-(4-methoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111035965
2-[3-(oxolan-2-ylmethoxy)propyl]-1-phenylguanidine
CID 110913496
N-(4-aminophenyl)-4-(oxan-4-ylmethoxy)butanamide
CID 62383127
1-(2,6-diethylphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111036000

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-(4-ethylphenyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine (CID 111818498) is 1-(4-ethylphenyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-(4-ethylphenyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-(4-ethylphenyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine is CCc1ccc(N/C(N)=N/CCCOCC2CCOCC2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The InChIKey is QLAVNJUFSLUWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-2-15-4-6-17(7-5-15)21-18(19)20-10-3-11-23-14-16-8-12-22-13-9-16/h4-7,16H,2-3,8-14H2,1H3,(H3,19,20,21).
What are the key properties of 1-(4-ethylphenyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine?
1-(4-ethylphenyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine has a molecular weight of 319.45 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111818498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).