1-ethyl-2-(2-ethylhexyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine

C19H37N5 — CID 111127889

IUPAC1-ethyl-2-(2-ethylhexyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
SMILESCCCCC(CC)C/N=C(\NCC)NCCc1c(C)nn(C)c1C
InChIInChI=1S/C19H37N5/c1-7-10-11-17(8-2)14-22-19(20-9-3)21-13-12-18-15(4)23-24(6)16(18)5/h17H,7-14H2,1-6H3,(H2,20,21,22)
InChIKeyVBLPHBWYYWDKCI-UHFFFAOYSA-N
MW335.54 g/mol
LogP3.35
Rot. Bonds10

About 1-ethyl-2-(2-ethylhexyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine

1-ethyl-2-(2-ethylhexyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine (PubChem CID 111127889) has the molecular formula C19H37N5 and a molecular weight of 335.54 g/mol. Its IUPAC name is 1-ethyl-2-(2-ethylhexyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-ethylhexyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
PubChem CID111127889
Molecular FormulaC19H37N5
Molecular Weight335.54 g/mol
Exact Mass335.30
IUPAC Name1-ethyl-2-(2-ethylhexyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
SMILESCCCCC(CC)C/N=C(\NCC)NCCc1c(C)nn(C)c1C
InChIInChI=1S/C19H37N5/c1-7-10-11-17(8-2)14-22-19(20-9-3)21-13-12-18-15(4)23-24(6)16(18)5/h17H,7-14H2,1-6H3,(H2,20,21,22)
InChIKeyVBLPHBWYYWDKCI-UHFFFAOYSA-N
XLogP3.35
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.54
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-butyl-1-ethyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111150920
1-ethyl-2-hexyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111161437
1-ethyl-2-(2-ethylhexyl)-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111127850
2-(4-ethoxybutyl)-1-ethyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111944197
2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111718386
1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111935079
1-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111325998
1-ethyl-3-(4-methylpentyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951171
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111278687
1-hexyl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111160908
1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111956761
N,N-diethyl-3-[[ethylamino-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]methylidene]amino]propanamide;hydroiodide
CID 111941604

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-ethylhexyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-(2-ethylhexyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine (CID 111127889) is 1-ethyl-2-(2-ethylhexyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-ethylhexyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-ethylhexyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine is CCCCC(CC)C/N=C(\NCC)NCCc1c(C)nn(C)c1C.
What is the InChIKey of 1-ethyl-2-(2-ethylhexyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
The InChIKey is VBLPHBWYYWDKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5/c1-7-10-11-17(8-2)14-22-19(20-9-3)21-13-12-18-15(4)23-24(6)16(18)5/h17H,7-14H2,1-6H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-(2-ethylhexyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
1-ethyl-2-(2-ethylhexyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine has a molecular weight of 335.54 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-ethylhexyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111127889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).