1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine

C21H33N5O — CID 111718366

IUPAC1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cnn(-c2ccccc2)c1)NCCC(OCC)C(C)C
InChIInChI=1S/C21H33N5O/c1-5-22-21(23-13-12-20(17(3)4)27-6-2)24-14-18-15-25-26(16-18)19-10-8-7-9-11-19/h7-11,15-17,20H,5-6,12-14H2,1-4H3,(H2,22,23,24)
InChIKeyQJNBOKCOJFCQLL-UHFFFAOYSA-N
MW371.53 g/mol
LogP3.38
Rot. Bonds10

About 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine

1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine (PubChem CID 111718366) has the molecular formula C21H33N5O and a molecular weight of 371.53 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
PubChem CID111718366
Molecular FormulaC21H33N5O
Molecular Weight371.53 g/mol
Exact Mass371.27
IUPAC Name1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cnn(-c2ccccc2)c1)NCCC(OCC)C(C)C
InChIInChI=1S/C21H33N5O/c1-5-22-21(23-13-12-20(17(3)4)27-6-2)24-14-18-15-25-26(16-18)19-10-8-7-9-11-19/h7-11,15-17,20H,5-6,12-14H2,1-4H3,(H2,22,23,24)
InChIKeyQJNBOKCOJFCQLL-UHFFFAOYSA-N
XLogP3.38
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 53.38
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

1,3-diethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 75406975
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111718441
1-ethyl-3-(2-phenylethyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111134041
1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine
CID 111123785
1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111710942
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111409947
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111394744
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111237176
1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193892
1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111938837
2-(2-ethoxyethyl)-1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111894812
1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-propylguanidine
CID 111225629

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine (CID 111718366) is 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1cnn(-c2ccccc2)c1)NCCC(OCC)C(C)C.
What is the InChIKey of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The InChIKey is QJNBOKCOJFCQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O/c1-5-22-21(23-13-12-20(17(3)4)27-6-2)24-14-18-15-25-26(16-18)19-10-8-7-9-11-19/h7-11,15-17,20H,5-6,12-14H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine?
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine has a molecular weight of 371.53 g/mol, XLogP of 3.38, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111718366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).