1-(4-butan-2-ylphenyl)-2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine

C19H30N6 — CID 111815480

IUPAC1-(4-butan-2-ylphenyl)-2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine
SMILESCCC(C)c1ccc(N/C(N)=N/CC(c2cnn(C)c2)N(C)C)cc1
InChIInChI=1S/C19H30N6/c1-6-14(2)15-7-9-17(10-8-15)23-19(20)21-12-18(24(3)4)16-11-22-25(5)13-16/h7-11,13-14,18H,6,12H2,1-5H3,(H3,20,21,23)
InChIKeyRKHIRAYJPLMSNG-UHFFFAOYSA-N
MW342.49 g/mol
LogP2.96
Rot. Bonds7

About 1-(4-butan-2-ylphenyl)-2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine

1-(4-butan-2-ylphenyl)-2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine (PubChem CID 111815480) has the molecular formula C19H30N6 and a molecular weight of 342.49 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine
PubChem CID111815480
Molecular FormulaC19H30N6
Molecular Weight342.49 g/mol
Exact Mass342.25
IUPAC Name1-(4-butan-2-ylphenyl)-2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine
SMILESCCC(C)c1ccc(N/C(N)=N/CC(c2cnn(C)c2)N(C)C)cc1
InChIInChI=1S/C19H30N6/c1-6-14(2)15-7-9-17(10-8-15)23-19(20)21-12-18(24(3)4)16-11-22-25(5)13-16/h7-11,13-14,18H,6,12H2,1-5H3,(H3,20,21,23)
InChIKeyRKHIRAYJPLMSNG-UHFFFAOYSA-N
XLogP2.96
TPSA71.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 52.96
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

2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111815416
1-tert-butyl-2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111815492
1-(4-butan-2-ylphenyl)-2-ethylguanidine
CID 111023947
2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111815418
1-(4-butan-2-ylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111070216
1-(4-butan-2-ylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111070215
N'-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111815483
1-(4-butan-2-ylphenyl)-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023000
1-(4-butan-2-ylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]guanidine;hydroiodide
CID 120603191
1-(4-butan-2-ylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111065253
2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111027269
1-(4-butan-2-ylphenyl)-2-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111822740

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-(4-butan-2-ylphenyl)-2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine (CID 111815480) is 1-(4-butan-2-ylphenyl)-2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine is CCC(C)c1ccc(N/C(N)=N/CC(c2cnn(C)c2)N(C)C)cc1.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine?
The InChIKey is RKHIRAYJPLMSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6/c1-6-14(2)15-7-9-17(10-8-15)23-19(20)21-12-18(24(3)4)16-11-22-25(5)13-16/h7-11,13-14,18H,6,12H2,1-5H3,(H3,20,21,23).
What are the key properties of 1-(4-butan-2-ylphenyl)-2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine?
1-(4-butan-2-ylphenyl)-2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine has a molecular weight of 342.49 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111815480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).