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

C20H34N4O — CID 111199010

IUPAC1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(3-phenylpropyl)guanidine
SMILESCCN/C(=N\CCCc1ccccc1)NCCCN1CCC(O)CC1
InChIInChI=1S/C20H34N4O/c1-2-21-20(22-13-6-10-18-8-4-3-5-9-18)23-14-7-15-24-16-11-19(25)12-17-24/h3-5,8-9,19,25H,2,6-7,10-17H2,1H3,(H2,21,22,23)
InChIKeyROKDWGULDVQTLO-UHFFFAOYSA-N
MW346.52 g/mol
LogP2.02
Rot. Bonds9

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

1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(3-phenylpropyl)guanidine (PubChem CID 111199010) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(3-phenylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(3-phenylpropyl)guanidine
PubChem CID111199010
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Name1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(3-phenylpropyl)guanidine
SMILESCCN/C(=N\CCCc1ccccc1)NCCCN1CCC(O)CC1
InChIInChI=1S/C20H34N4O/c1-2-21-20(22-13-6-10-18-8-4-3-5-9-18)23-14-7-15-24-16-11-19(25)12-17-24/h3-5,8-9,19,25H,2,6-7,10-17H2,1H3,(H2,21,22,23)
InChIKeyROKDWGULDVQTLO-UHFFFAOYSA-N
XLogP2.02
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 52.02
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

2-benzyl-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
CID 110952588
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-(3-phenylpropyl)guanidine
CID 110972271
1-ethyl-3-(4-morpholin-4-ylbutyl)-2-(3-phenylpropyl)guanidine
CID 111199504
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111342752
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-phenylpropyl)guanidine
CID 111199678
1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(1-phenylethyl)guanidine
CID 110948166
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[(3-methoxyphenyl)methyl]guanidine
CID 111249867
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
CID 111245875
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906736
1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(7-methyloctyl)guanidine;hydroiodide
CID 111204685
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-ethyl-2-(3-phenylpropyl)guanidine
CID 111199136
1-[3-[[N-ethyl-N'-(3-phenylpropyl)carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111199966

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(3-phenylpropyl)guanidine?
The IUPAC name of 1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(3-phenylpropyl)guanidine (CID 111199010) is 1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(3-phenylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(3-phenylpropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(3-phenylpropyl)guanidine is CCN/C(=N\CCCc1ccccc1)NCCCN1CCC(O)CC1.
What is the InChIKey of 1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(3-phenylpropyl)guanidine?
The InChIKey is ROKDWGULDVQTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O/c1-2-21-20(22-13-6-10-18-8-4-3-5-9-18)23-14-7-15-24-16-11-19(25)12-17-24/h3-5,8-9,19,25H,2,6-7,10-17H2,1H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(3-phenylpropyl)guanidine?
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(3-phenylpropyl)guanidine has a molecular weight of 346.52 g/mol, XLogP of 2.02, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(3-phenylpropyl)guanidine is sourced from PubChem (CID 111199010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).