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

C15H29N5O — CID 111713047

IUPAC1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESCCCC(CCO)CN/C(=N/Cc1cnn(C)c1)NCC
InChIInChI=1S/C15H29N5O/c1-4-6-13(7-8-21)9-17-15(16-5-2)18-10-14-11-19-20(3)12-14/h11-13,21H,4-10H2,1-3H3,(H2,16,17,18)
InChIKeyFCVNUHOAXRBUNR-UHFFFAOYSA-N
MW295.43 g/mol
LogP1.27
Rot. Bonds9

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

1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine (PubChem CID 111713047) has the molecular formula C15H29N5O and a molecular weight of 295.43 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
PubChem CID111713047
Molecular FormulaC15H29N5O
Molecular Weight295.43 g/mol
Exact Mass295.24
IUPAC Name1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESCCCC(CCO)CN/C(=N/Cc1cnn(C)c1)NCC
InChIInChI=1S/C15H29N5O/c1-4-6-13(7-8-21)9-17-15(16-5-2)18-10-14-11-19-20(3)12-14/h11-13,21H,4-10H2,1-3H3,(H2,16,17,18)
InChIKeyFCVNUHOAXRBUNR-UHFFFAOYSA-N
XLogP1.27
TPSA74.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 51.27
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'}

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Related Compounds

1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111715476
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-propylguanidine
CID 111228005
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111713170
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111712823
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-pentylguanidine
CID 111129039
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine
CID 111125027
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111712762
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111712697
1-butan-2-yl-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 110943400
2-[(2-ethoxy-4-pyridinyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712700
2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111711983
1-(2,3-diphenylpropyl)-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 109389720

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine (CID 111713047) is 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine is CCCC(CCO)CN/C(=N/Cc1cnn(C)c1)NCC.
What is the InChIKey of 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine?
The InChIKey is FCVNUHOAXRBUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5O/c1-4-6-13(7-8-21)9-17-15(16-5-2)18-10-14-11-19-20(3)12-14/h11-13,21H,4-10H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine?
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine has a molecular weight of 295.43 g/mol, XLogP of 1.27, 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)pentyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111713047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).