1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine

C22H36N6 — CID 110999929

IUPAC1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C22H36N6/c1-5-27(6-2)17-7-9-19(3)26-22(23-4)24-16-14-20-10-12-21(13-11-20)28-18-8-15-25-28/h8,10-13,15,18-19H,5-7,9,14,16-17H2,1-4H3,(H2,23,24,26)
InChIKeyJVUMQYHDJAZTQG-UHFFFAOYSA-N
MW384.57 g/mol
LogP3.09
Rot. Bonds11

About 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine

1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine (PubChem CID 110999929) has the molecular formula C22H36N6 and a molecular weight of 384.57 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
PubChem CID110999929
Molecular FormulaC22H36N6
Molecular Weight384.57 g/mol
Exact Mass384.30
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C22H36N6/c1-5-27(6-2)17-7-9-19(3)26-22(23-4)24-16-14-20-10-12-21(13-11-20)28-18-8-15-25-28/h8,10-13,15,18-19H,5-7,9,14,16-17H2,1-4H3,(H2,23,24,26)
InChIKeyJVUMQYHDJAZTQG-UHFFFAOYSA-N
XLogP3.09
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 53.09
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

1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 110999976
1-[5-(diethylamino)pentan-2-yl]-3-[2-[4-(dimethylamino)phenyl]ethyl]-2-methylguanidine
CID 110998649
2-methyl-1-(4-methylpentyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863571
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863549
1-[2-(3-chlorophenyl)ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 110999501
1,2-dimethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 110914587
1-butan-2-yl-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 110944249
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863548
1-[5-(diethylamino)pentan-2-yl]-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine
CID 111000101
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 110999901
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111864399
2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111585083

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine (CID 110999929) is 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine is CCN(CC)CCCC(C)N/C(=N\C)NCCc1ccc(-n2cccn2)cc1.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The InChIKey is JVUMQYHDJAZTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6/c1-5-27(6-2)17-7-9-19(3)26-22(23-4)24-16-14-20-10-12-21(13-11-20)28-18-8-15-25-28/h8,10-13,15,18-19H,5-7,9,14,16-17H2,1-4H3,(H2,23,24,26).
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine has a molecular weight of 384.57 g/mol, XLogP of 3.09, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine is sourced from PubChem (CID 110999929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).