1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine

C14H27N5O — CID 111710027

IUPAC1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
SMILESC/N=C(/NCCn1cccn1)NCC(OC)C(C)(C)C
InChIInChI=1S/C14H27N5O/c1-14(2,3)12(20-5)11-17-13(15-4)16-8-10-19-9-6-7-18-19/h6-7,9,12H,8,10-11H2,1-5H3,(H2,15,16,17)
InChIKeyDQEYNXQXMOERBW-UHFFFAOYSA-N
MW281.40 g/mol
LogP1.11
Rot. Bonds6

About 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine

1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine (PubChem CID 111710027) has the molecular formula C14H27N5O and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
PubChem CID111710027
Molecular FormulaC14H27N5O
Molecular Weight281.40 g/mol
Exact Mass281.22
IUPAC Name1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
SMILESC/N=C(/NCCn1cccn1)NCC(OC)C(C)(C)C
InChIInChI=1S/C14H27N5O/c1-14(2,3)12(20-5)11-17-13(15-4)16-8-10-19-9-6-7-18-19/h6-7,9,12H,8,10-11H2,1-5H3,(H2,15,16,17)
InChIKeyDQEYNXQXMOERBW-UHFFFAOYSA-N
XLogP1.11
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111710569
1-tert-butyl-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
CID 110967228
tert-butyl N-[2-[[N'-methyl-N-(2-pyrazol-1-ylethyl)carbamimidoyl]amino]ethyl]carbamate
CID 111883489
1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
CID 111709571
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111711079
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111990445
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine
CID 111402433
1-(3-butoxypropyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111239286
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111710300
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
CID 111323876
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111711332
1-(3-ethoxypropyl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 111710006

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine?
The IUPAC name of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine (CID 111710027) is 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine.
What is the SMILES notation for 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine?
The canonical SMILES for 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine is C/N=C(/NCCn1cccn1)NCC(OC)C(C)(C)C.
What is the InChIKey of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine?
The InChIKey is DQEYNXQXMOERBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5O/c1-14(2,3)12(20-5)11-17-13(15-4)16-8-10-19-9-6-7-18-19/h6-7,9,12H,8,10-11H2,1-5H3,(H2,15,16,17).
What are the key properties of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine?
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine has a molecular weight of 281.40 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine is sourced from PubChem (CID 111710027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).