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

C22H36N6 — CID 111278325

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine
SMILESC/N=C(\NCCCn1nc(C)cc1C)NCc1ccccc1CN(C)C(C)C
InChIInChI=1S/C22H36N6/c1-17(2)27(6)16-21-11-8-7-10-20(21)15-25-22(23-5)24-12-9-13-28-19(4)14-18(3)26-28/h7-8,10-11,14,17H,9,12-13,15-16H2,1-6H3,(H2,23,24,25)
InChIKeyIJVFJVBKHRDCLH-UHFFFAOYSA-N
MW384.57 g/mol
LogP3.10
Rot. Bonds9

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

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine (PubChem CID 111278325) 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]-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine
PubChem CID111278325
Molecular FormulaC22H36N6
Molecular Weight384.57 g/mol
Exact Mass384.30
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine
SMILESC/N=C(\NCCCn1nc(C)cc1C)NCc1ccccc1CN(C)C(C)C
InChIInChI=1S/C22H36N6/c1-17(2)27(6)16-21-11-8-7-10-20(21)15-25-22(23-5)24-12-9-13-28-19(4)14-18(3)26-28/h7-8,10-11,14,17H,9,12-13,15-16H2,1-6H3,(H2,23,24,25)
InChIKeyIJVFJVBKHRDCLH-UHFFFAOYSA-N
XLogP3.10
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
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

1-[[2-(diethylaminomethyl)phenyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111280271
1,3-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278100
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111280033
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111278820
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111755311
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111279884
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine
CID 111278023
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135944
2-methyl-1-(3-methylbutyl)-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 110976928
1-[(2-cyclobutyloxyphenyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111625811
1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278950
1-[(2,4-dimethylphenyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111278859

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine (CID 111278325) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine is C/N=C(\NCCCn1nc(C)cc1C)NCc1ccccc1CN(C)C(C)C.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine?
The InChIKey is IJVFJVBKHRDCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6/c1-17(2)27(6)16-21-11-8-7-10-20(21)15-25-22(23-5)24-12-9-13-28-19(4)14-18(3)26-28/h7-8,10-11,14,17H,9,12-13,15-16H2,1-6H3,(H2,23,24,25).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine has a molecular weight of 384.57 g/mol, XLogP of 3.10, 9 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]-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111278325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).