1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine

C15H27N5O — CID 111139347

IUPAC1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC1CCCO1)NCCCc1cnn(C)c1
InChIInChI=1S/C15H27N5O/c1-3-16-15(18-11-14-7-5-9-21-14)17-8-4-6-13-10-19-20(2)12-13/h10,12,14H,3-9,11H2,1-2H3,(H2,16,17,18)
InChIKeyQSGDSKZEGLYSHB-UHFFFAOYSA-N
MW293.41 g/mol
LogP1.09
Rot. Bonds7

About 1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine

1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine (PubChem CID 111139347) has the molecular formula C15H27N5O and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine
PubChem CID111139347
Molecular FormulaC15H27N5O
Molecular Weight293.41 g/mol
Exact Mass293.22
IUPAC Name1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC1CCCO1)NCCCc1cnn(C)c1
InChIInChI=1S/C15H27N5O/c1-3-16-15(18-11-14-7-5-9-21-14)17-8-4-6-13-10-19-20(2)12-13/h10,12,14H,3-9,11H2,1-2H3,(H2,16,17,18)
InChIKeyQSGDSKZEGLYSHB-UHFFFAOYSA-N
XLogP1.09
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.09
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

2-(cyclopropylmethyl)-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111869810
1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111137835
1-ethyl-2-(oxolan-2-ylmethyl)-3-(3-phenylpropyl)guanidine
CID 111137405
1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407390
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408858
2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138396
1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138414
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111132089
1-ethyl-2-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111137598
1-ethyl-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine
CID 111137863
1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139082
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111136515

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine (CID 111139347) is 1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine is CCN/C(=N\CC1CCCO1)NCCCc1cnn(C)c1.
What is the InChIKey of 1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine?
The InChIKey is QSGDSKZEGLYSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O/c1-3-16-15(18-11-14-7-5-9-21-14)17-8-4-6-13-10-19-20(2)12-13/h10,12,14H,3-9,11H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine?
1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine has a molecular weight of 293.41 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111139347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).