2-benzyl-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine

C18H30N4O — CID 110952588

IUPAC2-benzyl-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1)NCCCN1CCC(O)CC1
InChIInChI=1S/C18H30N4O/c1-2-19-18(21-15-16-7-4-3-5-8-16)20-11-6-12-22-13-9-17(23)10-14-22/h3-5,7-8,17,23H,2,6,9-15H2,1H3,(H2,19,20,21)
InChIKeyFTRZYZHFMPFPOB-UHFFFAOYSA-N
MW318.46 g/mol
LogP1.59
Rot. Bonds7

About 2-benzyl-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine

2-benzyl-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine (PubChem CID 110952588) has the molecular formula C18H30N4O and a molecular weight of 318.46 g/mol. Its IUPAC name is 2-benzyl-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name2-benzyl-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
PubChem CID110952588
Molecular FormulaC18H30N4O
Molecular Weight318.46 g/mol
Exact Mass318.24
IUPAC Name2-benzyl-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1)NCCCN1CCC(O)CC1
InChIInChI=1S/C18H30N4O/c1-2-19-18(21-15-16-7-4-3-5-8-16)20-11-6-12-22-13-9-17(23)10-14-22/h3-5,7-8,17,23H,2,6,9-15H2,1H3,(H2,19,20,21)
InChIKeyFTRZYZHFMPFPOB-UHFFFAOYSA-N
XLogP1.59
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(3-phenylpropyl)guanidine
CID 111199010
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111183271
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111767897
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[(3-methoxyphenyl)methyl]guanidine
CID 111249867
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111767896
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411432
2-benzyl-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110952797
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111342752
2-benzyl-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 110952780
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374737
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013752
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-propylguanidine
CID 111763455

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine?
The IUPAC name of 2-benzyl-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine (CID 110952588) is 2-benzyl-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 2-benzyl-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 2-benzyl-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine is CCN/C(=N\Cc1ccccc1)NCCCN1CCC(O)CC1.
What is the InChIKey of 2-benzyl-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine?
The InChIKey is FTRZYZHFMPFPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O/c1-2-19-18(21-15-16-7-4-3-5-8-16)20-11-6-12-22-13-9-17(23)10-14-22/h3-5,7-8,17,23H,2,6,9-15H2,1H3,(H2,19,20,21).
What are the key properties of 2-benzyl-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine?
2-benzyl-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine has a molecular weight of 318.46 g/mol, XLogP of 1.59, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 110952588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).