1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine

C20H32N6 — CID 111247951

IUPAC1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
SMILESC/N=C(\NCCN(C(C)C)C(C)C)NCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C20H32N6/c1-16(2)25(17(3)4)14-12-22-20(21-5)23-15-18-7-9-19(10-8-18)26-13-6-11-24-26/h6-11,13,16-17H,12,14-15H2,1-5H3,(H2,21,22,23)
InChIKeyKCKMPJRNXWMLIM-UHFFFAOYSA-N
MW356.52 g/mol
LogP2.66
Rot. Bonds8

About 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine

1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine (PubChem CID 111247951) has the molecular formula C20H32N6 and a molecular weight of 356.52 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
PubChem CID111247951
Molecular FormulaC20H32N6
Molecular Weight356.52 g/mol
Exact Mass356.27
IUPAC Name1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
SMILESC/N=C(\NCCN(C(C)C)C(C)C)NCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C20H32N6/c1-16(2)25(17(3)4)14-12-22-20(21-5)23-15-18-7-9-19(10-8-18)26-13-6-11-24-26/h6-11,13,16-17H,12,14-15H2,1-5H3,(H2,21,22,23)
InChIKeyKCKMPJRNXWMLIM-UHFFFAOYSA-N
XLogP2.66
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.52
LogP ≤ 52.66
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-methyl-1-[(4-methylphenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111244557
1-butyl-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111149619
2-methyl-1-(2-phenylethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111134200
2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471920
1-(2-ethoxyethyl)-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111894589
1,2-dimethyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydrobromide
CID 75532344
2-methyl-1-prop-2-enyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 110981048
1-butan-2-yl-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 110944249
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111864399
2-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863789
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111169302
2-methyl-N-[4-[[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]methyl]phenyl]propanamide;hydroiodide
CID 111863897

Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine?
The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine (CID 111247951) is 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine?
The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine is C/N=C(\NCCN(C(C)C)C(C)C)NCc1ccc(-n2cccn2)cc1.
What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine?
The InChIKey is KCKMPJRNXWMLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6/c1-16(2)25(17(3)4)14-12-22-20(21-5)23-15-18-7-9-19(10-8-18)26-13-6-11-24-26/h6-11,13,16-17H,12,14-15H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine?
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine has a molecular weight of 356.52 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine is sourced from PubChem (CID 111247951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).