2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-octylguanidine

C18H35N5O — CID 111083625

IUPAC2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-octylguanidine
SMILESCCCCCCCCN/C(N)=N/Cc1c(C)nn(CCOC)c1C
InChIInChI=1S/C18H35N5O/c1-5-6-7-8-9-10-11-20-18(19)21-14-17-15(2)22-23(16(17)3)12-13-24-4/h5-14H2,1-4H3,(H3,19,20,21)
InChIKeyMKSNJFCVOLDEQN-UHFFFAOYSA-N
MW337.51 g/mol
LogP2.91
Rot. Bonds12

About 2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-octylguanidine

2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-octylguanidine (PubChem CID 111083625) has the molecular formula C18H35N5O and a molecular weight of 337.51 g/mol. Its IUPAC name is 2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-octylguanidine.

Molecular Properties

Compound Name2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-octylguanidine
PubChem CID111083625
Molecular FormulaC18H35N5O
Molecular Weight337.51 g/mol
Exact Mass337.28
IUPAC Name2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-octylguanidine
SMILESCCCCCCCCN/C(N)=N/Cc1c(C)nn(CCOC)c1C
InChIInChI=1S/C18H35N5O/c1-5-6-7-8-9-10-11-20-18(19)21-14-17-15(2)22-23(16(17)3)12-13-24-4/h5-14H2,1-4H3,(H3,19,20,21)
InChIKeyMKSNJFCVOLDEQN-UHFFFAOYSA-N
XLogP2.91
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 52.91
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

2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111083643
2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-octylguanidine
CID 110061818
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-propylguanidine
CID 111228383
1,1-diethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
CID 111083629
1-ethyl-3-(2-methoxyethyl)-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
CID 110939838
1-ethyl-3-(2-methoxyethyl)-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide
CID 110939837
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide
CID 111404256
1-(2,6-diethylphenyl)-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide
CID 111083636
2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111721465
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-prop-2-enylguanidine
CID 110980353
2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111083672
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-propylguanidine;hydroiodide
CID 111036425

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-octylguanidine?
The IUPAC name of 2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-octylguanidine (CID 111083625) is 2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-octylguanidine.
What is the SMILES notation for 2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-octylguanidine?
The canonical SMILES for 2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-octylguanidine is CCCCCCCCN/C(N)=N/Cc1c(C)nn(CCOC)c1C.
What is the InChIKey of 2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-octylguanidine?
The InChIKey is MKSNJFCVOLDEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O/c1-5-6-7-8-9-10-11-20-18(19)21-14-17-15(2)22-23(16(17)3)12-13-24-4/h5-14H2,1-4H3,(H3,19,20,21).
What are the key properties of 2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-octylguanidine?
2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-octylguanidine has a molecular weight of 337.51 g/mol, XLogP of 2.91, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-octylguanidine is sourced from PubChem (CID 111083625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).