1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]guanidine

C22H36N6 — CID 111279683

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(CN(C)CC)c1)NCCCn1nc(C)cc1C
InChIInChI=1S/C22H36N6/c1-6-23-22(24-12-9-13-28-19(4)14-18(3)26-28)25-16-20-10-8-11-21(15-20)17-27(5)7-2/h8,10-11,14-15H,6-7,9,12-13,16-17H2,1-5H3,(H2,23,24,25)
InChIKeyVYFDTOURYDXBFS-UHFFFAOYSA-N
MW384.57 g/mol
LogP3.10
Rot. Bonds10

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]guanidine

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]guanidine (PubChem CID 111279683) has the molecular formula C22H36N6 and a molecular weight of 384.57 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]guanidine
PubChem CID111279683
Molecular FormulaC22H36N6
Molecular Weight384.57 g/mol
Exact Mass384.30
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(CN(C)CC)c1)NCCCn1nc(C)cc1C
InChIInChI=1S/C22H36N6/c1-6-23-22(24-12-9-13-28-19(4)14-18(3)26-28)25-16-20-10-8-11-21(15-20)17-27(5)7-2/h8,10-11,14-15H,6-7,9,12-13,16-17H2,1-5H3,(H2,23,24,25)
InChIKeyVYFDTOURYDXBFS-UHFFFAOYSA-N
XLogP3.10
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-chlorophenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
CID 111176381
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111278832
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268481
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111280338
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111278449
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111280729
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111278378
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111279708
1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-propylguanidine
CID 111227213
3-[[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111280754
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111795262
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111278866

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]guanidine (CID 111279683) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(CN(C)CC)c1)NCCCn1nc(C)cc1C.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]guanidine?
The InChIKey is VYFDTOURYDXBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6/c1-6-23-22(24-12-9-13-28-19(4)14-18(3)26-28)25-16-20-10-8-11-21(15-20)17-27(5)7-2/h8,10-11,14-15H,6-7,9,12-13,16-17H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]guanidine?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]guanidine has a molecular weight of 384.57 g/mol, XLogP of 3.10, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111279683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).