1-(2-ethylhexyl)-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine

C16H31N5 — CID 111760595

IUPAC1-(2-ethylhexyl)-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine
SMILESCCCCC(CC)CN/C(=N\C)NCCn1cc(C)cn1
InChIInChI=1S/C16H31N5/c1-5-7-8-15(6-2)12-19-16(17-4)18-9-10-21-13-14(3)11-20-21/h11,13,15H,5-10,12H2,1-4H3,(H2,17,18,19)
InChIKeyBLEAMGABLBFLRA-UHFFFAOYSA-N
MW293.46 g/mol
LogP2.57
Rot. Bonds9

About 1-(2-ethylhexyl)-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine

1-(2-ethylhexyl)-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine (PubChem CID 111760595) has the molecular formula C16H31N5 and a molecular weight of 293.46 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-(2-ethylhexyl)-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine
PubChem CID111760595
Molecular FormulaC16H31N5
Molecular Weight293.46 g/mol
Exact Mass293.26
IUPAC Name1-(2-ethylhexyl)-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine
SMILESCCCCC(CC)CN/C(=N\C)NCCn1cc(C)cn1
InChIInChI=1S/C16H31N5/c1-5-7-8-15(6-2)12-19-16(17-4)18-9-10-21-13-14(3)11-20-21/h11,13,15H,5-10,12H2,1-4H3,(H2,17,18,19)
InChIKeyBLEAMGABLBFLRA-UHFFFAOYSA-N
XLogP2.57
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.46
LogP ≤ 52.57
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

1-butyl-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 111761388
2-ethyl-N-[2-(4-methylpyrazol-1-yl)ethyl]hexan-1-amine
CID 104627896
1-(2-ethylhexyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111127890
1-(2-ethylhexyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111127752
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine
CID 111760021
1-(3-butoxypropyl)-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111239125
1-(2-ethylhexyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111510395
1-(2-ethylhexyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111128109
2-methyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111759336
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 111768580
1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-pentylguanidine;hydroiodide
CID 111760622
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(2-phenylpropyl)guanidine
CID 111343485

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine?
The IUPAC name of 1-(2-ethylhexyl)-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine (CID 111760595) is 1-(2-ethylhexyl)-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-(2-ethylhexyl)-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine?
The canonical SMILES for 1-(2-ethylhexyl)-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine is CCCCC(CC)CN/C(=N\C)NCCn1cc(C)cn1.
What is the InChIKey of 1-(2-ethylhexyl)-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine?
The InChIKey is BLEAMGABLBFLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5/c1-5-7-8-15(6-2)12-19-16(17-4)18-9-10-21-13-14(3)11-20-21/h11,13,15H,5-10,12H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-(2-ethylhexyl)-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine?
1-(2-ethylhexyl)-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine has a molecular weight of 293.46 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine is sourced from PubChem (CID 111760595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).