1-(3,4-dimethylphenyl)-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine

C16H25N3O2 — CID 111801830

IUPAC1-(3,4-dimethylphenyl)-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
SMILESCc1ccc(N/C(N)=N/CCOCC2CCCO2)cc1C
InChIInChI=1S/C16H25N3O2/c1-12-5-6-14(10-13(12)2)19-16(17)18-7-9-20-11-15-4-3-8-21-15/h5-6,10,15H,3-4,7-9,11H2,1-2H3,(H3,17,18,19)
InChIKeyHZLXROGPNVSIGR-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.23
Rot. Bonds6

About 1-(3,4-dimethylphenyl)-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine

1-(3,4-dimethylphenyl)-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine (PubChem CID 111801830) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
PubChem CID111801830
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name1-(3,4-dimethylphenyl)-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
SMILESCc1ccc(N/C(N)=N/CCOCC2CCCO2)cc1C
InChIInChI=1S/C16H25N3O2/c1-12-5-6-14(10-13(12)2)19-16(17)18-7-9-20-11-15-4-3-8-21-15/h5-6,10,15H,3-4,7-9,11H2,1-2H3,(H3,17,18,19)
InChIKeyHZLXROGPNVSIGR-UHFFFAOYSA-N
XLogP2.23
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.23
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-(3,4-dimethoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111036014
2-[3-(oxolan-2-ylmethoxy)propyl]-1-phenylguanidine
CID 110913496
1-(4-methoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111035965
2-[3-(oxolan-2-ylmethoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111036028
1-(2,6-diethylphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111036000
1-(3,4-dimethoxyphenyl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide
CID 110018774
1-(3-chloro-4-methoxyphenyl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111041882
2-(2-cyclopropylethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111814605
2-(5-cyclohexyloxypentyl)-1-(3,4-dimethylphenyl)guanidine
CID 111808468
1-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]urea
CID 95595268
3,4-dimethyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide
CID 134000506
N-(3-amino-4-methylphenyl)-2-(oxolan-2-ylmethoxy)acetamide
CID 43376615

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine (CID 111801830) is 1-(3,4-dimethylphenyl)-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine is Cc1ccc(N/C(N)=N/CCOCC2CCCO2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine?
The InChIKey is HZLXROGPNVSIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-12-5-6-14(10-13(12)2)19-16(17)18-7-9-20-11-15-4-3-8-21-15/h5-6,10,15H,3-4,7-9,11H2,1-2H3,(H3,17,18,19).
What are the key properties of 1-(3,4-dimethylphenyl)-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine?
1-(3,4-dimethylphenyl)-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine has a molecular weight of 291.39 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine is sourced from PubChem (CID 111801830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).