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

C16H31N5O — CID 111715476

IUPAC1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cnn(C)c1)NCC(CCO)CC(C)C
InChIInChI=1S/C16H31N5O/c1-5-17-16(19-10-15-11-20-21(4)12-15)18-9-14(6-7-22)8-13(2)3/h11-14,22H,5-10H2,1-4H3,(H2,17,18,19)
InChIKeySYKSNOWXJYGJMI-UHFFFAOYSA-N
MW309.46 g/mol
LogP1.52
Rot. Bonds9

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

1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine (PubChem CID 111715476) has the molecular formula C16H31N5O and a molecular weight of 309.46 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
PubChem CID111715476
Molecular FormulaC16H31N5O
Molecular Weight309.46 g/mol
Exact Mass309.25
IUPAC Name1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cnn(C)c1)NCC(CCO)CC(C)C
InChIInChI=1S/C16H31N5O/c1-5-17-16(19-10-15-11-20-21(4)12-15)18-9-14(6-7-22)8-13(2)3/h11-14,22H,5-10H2,1-4H3,(H2,17,18,19)
InChIKeySYKSNOWXJYGJMI-UHFFFAOYSA-N
XLogP1.52
TPSA74.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111713047
1-butan-2-yl-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 110943400
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine
CID 111125027
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 111714782
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111714682
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111715494
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111714749
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-propylguanidine
CID 111228005
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111714552
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111714656
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111714459
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111715114

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine (CID 111715476) is 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1cnn(C)c1)NCC(CCO)CC(C)C.
What is the InChIKey of 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine?
The InChIKey is SYKSNOWXJYGJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O/c1-5-17-16(19-10-15-11-20-21(4)12-15)18-9-14(6-7-22)8-13(2)3/h11-14,22H,5-10H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine?
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine has a molecular weight of 309.46 g/mol, XLogP of 1.52, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111715476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).