2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-(2-hydroxyethyl)guanidine

C17H28N4O — CID 111985241

IUPAC2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-(2-hydroxyethyl)guanidine
SMILESCCN/C(=N\CC1CCCN1Cc1ccccc1)NCCO
InChIInChI=1S/C17H28N4O/c1-2-18-17(19-10-12-22)20-13-16-9-6-11-21(16)14-15-7-4-3-5-8-15/h3-5,7-8,16,22H,2,6,9-14H2,1H3,(H2,18,19,20)
InChIKeyJCDKNVBHINFUCG-UHFFFAOYSA-N
MW304.44 g/mol
LogP1.20
Rot. Bonds7

About 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-(2-hydroxyethyl)guanidine

2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-(2-hydroxyethyl)guanidine (PubChem CID 111985241) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-(2-hydroxyethyl)guanidine.

Molecular Properties

Compound Name2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-(2-hydroxyethyl)guanidine
PubChem CID111985241
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-(2-hydroxyethyl)guanidine
SMILESCCN/C(=N\CC1CCCN1Cc1ccccc1)NCCO
InChIInChI=1S/C17H28N4O/c1-2-18-17(19-10-12-22)20-13-16-9-6-11-21(16)14-15-7-4-3-5-8-15/h3-5,7-8,16,22H,2,6,9-14H2,1H3,(H2,18,19,20)
InChIKeyJCDKNVBHINFUCG-UHFFFAOYSA-N
XLogP1.20
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111986358
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111583708
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 111583369
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine
CID 111583996
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 111583037
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-phenylethyl)guanidine
CID 111133997
methyl 5-[[N'-[(1-benzylpyrrolidin-2-yl)methyl]-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111583883
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111583719
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111583784
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 111583771
2-[(1-benzylpiperidin-2-yl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146685
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111583489

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-(2-hydroxyethyl)guanidine?
The IUPAC name of 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-(2-hydroxyethyl)guanidine (CID 111985241) is 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-(2-hydroxyethyl)guanidine.
What is the SMILES notation for 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-(2-hydroxyethyl)guanidine?
The canonical SMILES for 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-(2-hydroxyethyl)guanidine is CCN/C(=N\CC1CCCN1Cc1ccccc1)NCCO.
What is the InChIKey of 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-(2-hydroxyethyl)guanidine?
The InChIKey is JCDKNVBHINFUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O/c1-2-18-17(19-10-12-22)20-13-16-9-6-11-21(16)14-15-7-4-3-5-8-15/h3-5,7-8,16,22H,2,6,9-14H2,1H3,(H2,18,19,20).
What are the key properties of 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-(2-hydroxyethyl)guanidine?
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-(2-hydroxyethyl)guanidine has a molecular weight of 304.44 g/mol, XLogP of 1.20, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-(2-hydroxyethyl)guanidine is sourced from PubChem (CID 111985241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).