2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine

C21H32N6 — CID 111863982

IUPAC2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(C1CC1)N(C)C)NCCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C21H32N6/c1-4-22-21(24-16-20(26(2)3)18-8-9-18)23-14-12-17-6-10-19(11-7-17)27-15-5-13-25-27/h5-7,10-11,13,15,18,20H,4,8-9,12,14,16H2,1-3H3,(H2,22,23,24)
InChIKeyYPIQFHPRSIRQLR-UHFFFAOYSA-N
MW368.53 g/mol
LogP2.31
Rot. Bonds9

About 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine

2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine (PubChem CID 111863982) has the molecular formula C21H32N6 and a molecular weight of 368.53 g/mol. Its IUPAC name is 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
PubChem CID111863982
Molecular FormulaC21H32N6
Molecular Weight368.53 g/mol
Exact Mass368.27
IUPAC Name2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(C1CC1)N(C)C)NCCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C21H32N6/c1-4-22-21(24-16-20(26(2)3)18-8-9-18)23-14-12-17-6-10-19(11-7-17)27-15-5-13-25-27/h5-7,10-11,13,15,18,20H,4,8-9,12,14,16H2,1-3H3,(H2,22,23,24)
InChIKeyYPIQFHPRSIRQLR-UHFFFAOYSA-N
XLogP2.31
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 52.31
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-(furan-2-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863842
2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863841
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111864156
1-ethyl-2-[(1-methylpiperidin-4-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111864353
1-ethyl-2-(2-hydroxyethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111998868
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111998323
2-butyl-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111151385
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111230098
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine
CID 111213295
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863868
2-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111863846
1-ethyl-2-(2-morpholin-4-yl-2-phenylethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111864171

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The IUPAC name of 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine (CID 111863982) is 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine.
What is the SMILES notation for 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The canonical SMILES for 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine is CCN/C(=N\CC(C1CC1)N(C)C)NCCc1ccc(-n2cccn2)cc1.
What is the InChIKey of 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The InChIKey is YPIQFHPRSIRQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6/c1-4-22-21(24-16-20(26(2)3)18-8-9-18)23-14-12-17-6-10-19(11-7-17)27-15-5-13-25-27/h5-7,10-11,13,15,18,20H,4,8-9,12,14,16H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine has a molecular weight of 368.53 g/mol, XLogP of 2.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine is sourced from PubChem (CID 111863982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).