1-(2-ethylbutyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine

C15H29N5 — CID 111891059

IUPAC1-(2-ethylbutyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
SMILESCCC(CC)CN/C(=N\C)NCCCc1cnn(C)c1
InChIInChI=1S/C15H29N5/c1-5-13(6-2)10-18-15(16-3)17-9-7-8-14-11-19-20(4)12-14/h11-13H,5-10H2,1-4H3,(H2,16,17,18)
InChIKeyZZQHAEWXEBBVGM-UHFFFAOYSA-N
MW279.43 g/mol
LogP1.95
Rot. Bonds8

About 1-(2-ethylbutyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine

1-(2-ethylbutyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine (PubChem CID 111891059) has the molecular formula C15H29N5 and a molecular weight of 279.43 g/mol. Its IUPAC name is 1-(2-ethylbutyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine.

Molecular Properties

Compound Name1-(2-ethylbutyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
PubChem CID111891059
Molecular FormulaC15H29N5
Molecular Weight279.43 g/mol
Exact Mass279.24
IUPAC Name1-(2-ethylbutyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
SMILESCCC(CC)CN/C(=N\C)NCCCc1cnn(C)c1
InChIInChI=1S/C15H29N5/c1-5-13(6-2)10-18-15(16-3)17-9-7-8-14-11-19-20(4)12-14/h11-13H,5-10H2,1-4H3,(H2,16,17,18)
InChIKeyZZQHAEWXEBBVGM-UHFFFAOYSA-N
XLogP1.95
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-ethylhexyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111127890
2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549251
1-cyclopropyl-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 110934875
2-methyl-1-(4-methylpentyl)-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111943595
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111680488
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111197406
2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703951
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111197405
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111182770
N-tert-butyl-2-[[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]acetamide
CID 111384827
2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine
CID 109464648
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111536265

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbutyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine?
The IUPAC name of 1-(2-ethylbutyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine (CID 111891059) is 1-(2-ethylbutyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine.
What is the SMILES notation for 1-(2-ethylbutyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine?
The canonical SMILES for 1-(2-ethylbutyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine is CCC(CC)CN/C(=N\C)NCCCc1cnn(C)c1.
What is the InChIKey of 1-(2-ethylbutyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine?
The InChIKey is ZZQHAEWXEBBVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5/c1-5-13(6-2)10-18-15(16-3)17-9-7-8-14-11-19-20(4)12-14/h11-13H,5-10H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-(2-ethylbutyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine?
1-(2-ethylbutyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine has a molecular weight of 279.43 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbutyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine is sourced from PubChem (CID 111891059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).