2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine

C22H35N5O — CID 111589265

IUPAC2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(C)Cn1nc(C)cc1C)NCCc1ccc(C)c(OC)c1
InChIInChI=1S/C22H35N5O/c1-7-23-22(24-11-10-20-9-8-17(3)21(13-20)28-6)25-14-16(2)15-27-19(5)12-18(4)26-27/h8-9,12-13,16H,7,10-11,14-15H2,1-6H3,(H2,23,24,25)
InChIKeyHIAAHJFHMHSLQC-UHFFFAOYSA-N
MW385.56 g/mol
LogP3.25
Rot. Bonds9

About 2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine

2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine (PubChem CID 111589265) has the molecular formula C22H35N5O and a molecular weight of 385.56 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
PubChem CID111589265
Molecular FormulaC22H35N5O
Molecular Weight385.56 g/mol
Exact Mass385.28
IUPAC Name2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(C)Cn1nc(C)cc1C)NCCc1ccc(C)c(OC)c1
InChIInChI=1S/C22H35N5O/c1-7-23-22(24-11-10-20-9-8-17(3)21(13-20)28-6)25-14-16(2)15-27-19(5)12-18(4)26-27/h8-9,12-13,16H,7,10-11,14-15H2,1-6H3,(H2,23,24,25)
InChIKeyHIAAHJFHMHSLQC-UHFFFAOYSA-N
XLogP3.25
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 53.25
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-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
CID 111588633
2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111136042
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111588793
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
CID 111215226
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethylguanidine;hydroiodide
CID 111200595
2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine
CID 111627728
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111215044
3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111942025
tert-butyl N-[3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111887163
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 111180705
methyl 3-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide
CID 111588964
1-cyclopropyl-2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethylguanidine
CID 110989297

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine?
The IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine (CID 111589265) is 2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine.
What is the SMILES notation for 2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine?
The canonical SMILES for 2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine is CCN/C(=N\CC(C)Cn1nc(C)cc1C)NCCc1ccc(C)c(OC)c1.
What is the InChIKey of 2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine?
The InChIKey is HIAAHJFHMHSLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O/c1-7-23-22(24-11-10-20-9-8-17(3)21(13-20)28-6)25-14-16(2)15-27-19(5)12-18(4)26-27/h8-9,12-13,16H,7,10-11,14-15H2,1-6H3,(H2,23,24,25).
What are the key properties of 2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine?
2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine has a molecular weight of 385.56 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine is sourced from PubChem (CID 111589265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).