1-ethyl-2-[3-(N-ethylanilino)propyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine

C20H32N6 — CID 111389865

IUPAC1-ethyl-2-[3-(N-ethylanilino)propyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CCCN(CC)c1ccccc1)NCCc1cnn(C)c1
InChIInChI=1S/C20H32N6/c1-4-21-20(23-14-12-18-16-24-25(3)17-18)22-13-9-15-26(5-2)19-10-7-6-8-11-19/h6-8,10-11,16-17H,4-5,9,12-15H2,1-3H3,(H2,21,22,23)
InChIKeyJMIYYQVHTGRKIN-UHFFFAOYSA-N
MW356.52 g/mol
LogP2.43
Rot. Bonds10

About 1-ethyl-2-[3-(N-ethylanilino)propyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine

1-ethyl-2-[3-(N-ethylanilino)propyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine (PubChem CID 111389865) has the molecular formula C20H32N6 and a molecular weight of 356.52 g/mol. Its IUPAC name is 1-ethyl-2-[3-(N-ethylanilino)propyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-(N-ethylanilino)propyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
PubChem CID111389865
Molecular FormulaC20H32N6
Molecular Weight356.52 g/mol
Exact Mass356.27
IUPAC Name1-ethyl-2-[3-(N-ethylanilino)propyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CCCN(CC)c1ccccc1)NCCc1cnn(C)c1
InChIInChI=1S/C20H32N6/c1-4-21-20(23-14-12-18-16-24-25(3)17-18)22-13-9-15-26(5-2)19-10-7-6-8-11-19/h6-8,10-11,16-17H,4-5,9,12-15H2,1-3H3,(H2,21,22,23)
InChIKeyJMIYYQVHTGRKIN-UHFFFAOYSA-N
XLogP2.43
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.52
LogP ≤ 52.43
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-ethyl-2-[3-(N-ethylanilino)propyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111390102
1,3-diethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 86777200
1-ethyl-2-(3-indol-1-ylpropyl)-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111341128
1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627689
1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372509
N-[2-[[N-ethyl-N'-[3-(N-ethylanilino)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111390111
2-(4-cyclopentylbutyl)-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111608816
1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349001
2-(2,3-diphenylpropyl)-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 109389609
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111379294
1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188724
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111882050

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(N-ethylanilino)propyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[3-(N-ethylanilino)propyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine (CID 111389865) is 1-ethyl-2-[3-(N-ethylanilino)propyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[3-(N-ethylanilino)propyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[3-(N-ethylanilino)propyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine is CCN/C(=N\CCCN(CC)c1ccccc1)NCCc1cnn(C)c1.
What is the InChIKey of 1-ethyl-2-[3-(N-ethylanilino)propyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
The InChIKey is JMIYYQVHTGRKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6/c1-4-21-20(23-14-12-18-16-24-25(3)17-18)22-13-9-15-26(5-2)19-10-7-6-8-11-19/h6-8,10-11,16-17H,4-5,9,12-15H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[3-(N-ethylanilino)propyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
1-ethyl-2-[3-(N-ethylanilino)propyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine has a molecular weight of 356.52 g/mol, XLogP of 2.43, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(N-ethylanilino)propyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111389865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).