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

C19H37N5O — CID 111718386

IUPAC2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CCC(OCC)C(C)C)NCCc1c(C)nn(C)c1C
InChIInChI=1S/C19H37N5O/c1-8-20-19(22-13-11-18(14(3)4)25-9-2)21-12-10-17-15(5)23-24(7)16(17)6/h14,18H,8-13H2,1-7H3,(H2,20,21,22)
InChIKeyXSIPBFXOQYCQME-UHFFFAOYSA-N
MW351.54 g/mol
LogP2.59
Rot. Bonds10

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

2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine (PubChem CID 111718386) has the molecular formula C19H37N5O and a molecular weight of 351.54 g/mol. Its IUPAC name is 2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
PubChem CID111718386
Molecular FormulaC19H37N5O
Molecular Weight351.54 g/mol
Exact Mass351.30
IUPAC Name2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CCC(OCC)C(C)C)NCCc1c(C)nn(C)c1C
InChIInChI=1S/C19H37N5O/c1-8-20-19(22-13-11-18(14(3)4)25-9-2)21-12-10-17-15(5)23-24(7)16(17)6/h14,18H,8-13H2,1-7H3,(H2,20,21,22)
InChIKeyXSIPBFXOQYCQME-UHFFFAOYSA-N
XLogP2.59
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.54
LogP ≤ 52.59
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-butyl-1-ethyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111150920
2-(4-ethoxybutyl)-1-ethyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111944197
1-ethyl-2-hexyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111161437
N,N-diethyl-3-[[ethylamino-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]methylidene]amino]propanamide;hydroiodide
CID 111941604
1-ethyl-2-[3-(1-phenylethoxy)propyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111402856
1-ethyl-2-(2-ethylhexyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111127889
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111278687
2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109404644
1-ethyl-3-(4-methylpentyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951171
methyl 3-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]propanoate
CID 111718420
1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952757
1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111935079

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
The IUPAC name of 2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine (CID 111718386) is 2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
The canonical SMILES for 2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine is CCN/C(=N\CCC(OCC)C(C)C)NCCc1c(C)nn(C)c1C.
What is the InChIKey of 2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
The InChIKey is XSIPBFXOQYCQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O/c1-8-20-19(22-13-11-18(14(3)4)25-9-2)21-12-10-17-15(5)23-24(7)16(17)6/h14,18H,8-13H2,1-7H3,(H2,20,21,22).
What are the key properties of 2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine has a molecular weight of 351.54 g/mol, XLogP of 2.59, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111718386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).