2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine

C18H28N6 — CID 111815416

IUPAC2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine
SMILESCC(C)c1cccc(N/C(N)=N/CC(c2cnn(C)c2)N(C)C)c1
InChIInChI=1S/C18H28N6/c1-13(2)14-7-6-8-16(9-14)22-18(19)20-11-17(23(3)4)15-10-21-24(5)12-15/h6-10,12-13,17H,11H2,1-5H3,(H3,19,20,22)
InChIKeyOXEGJOQXGNKBQH-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.57
Rot. Bonds6

About 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine

2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine (PubChem CID 111815416) has the molecular formula C18H28N6 and a molecular weight of 328.46 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine
PubChem CID111815416
Molecular FormulaC18H28N6
Molecular Weight328.46 g/mol
Exact Mass328.24
IUPAC Name2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine
SMILESCC(C)c1cccc(N/C(N)=N/CC(c2cnn(C)c2)N(C)C)c1
InChIInChI=1S/C18H28N6/c1-13(2)14-7-6-8-16(9-14)22-18(19)20-11-17(23(3)4)15-10-21-24(5)12-15/h6-10,12-13,17H,11H2,1-5H3,(H3,19,20,22)
InChIKeyOXEGJOQXGNKBQH-UHFFFAOYSA-N
XLogP2.57
TPSA71.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.57
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-(4-butan-2-ylphenyl)-2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111815480
1-tert-butyl-2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111815492
2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111815418
2-(2-methyl-3-pyrazol-1-ylpropyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111070570
2-(2-methoxy-2-phenylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111043614
2-(3-hydroxy-2-phenylpropyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111799934
2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111070469
N'-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111815483
2-(2-cyclopropylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111814614
3-[[amino-(3-propan-2-ylanilino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111068232
2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111089161
2-[2-(4-methylpiperidin-1-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111056700

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine?
The IUPAC name of 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine (CID 111815416) is 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine.
What is the SMILES notation for 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine?
The canonical SMILES for 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine is CC(C)c1cccc(N/C(N)=N/CC(c2cnn(C)c2)N(C)C)c1.
What is the InChIKey of 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine?
The InChIKey is OXEGJOQXGNKBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6/c1-13(2)14-7-6-8-16(9-14)22-18(19)20-11-17(23(3)4)15-10-21-24(5)12-15/h6-10,12-13,17H,11H2,1-5H3,(H3,19,20,22).
What are the key properties of 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine?
2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine has a molecular weight of 328.46 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine is sourced from PubChem (CID 111815416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).